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N-(1,3,4-trihydroxypentacosan-2-yl)tridecanamide

PubChem CID
138219991
Structure
N-(1,3,4-trihydroxypentacosan-2-yl)tridecanamide_small.png
Molecular Formula
Synonyms
Cer 25:0;3O/13:0
Molecular Weight
612.0 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-05-10
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
N-(1,3,4-trihydroxypentacosan-2-yl)tridecanamide.png

1.2 3D Status

Conformer generation is disallowed since too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(1,3,4-trihydroxypentacosan-2-yl)tridecanamide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C38H77NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-36(41)38(43)35(34-40)39-37(42)33-31-29-27-25-14-12-10-8-6-4-2/h35-36,38,40-41,43H,3-34H2,1-2H3,(H,39,42)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

NLNUETRAGBNDBR-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCCCCCCCCCCCCCCCCCCCCC(C(C(CO)NC(=O)CCCCCCCCCCCC)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C38H77NO4
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
612.0 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
14.4
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
35
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
611.58525994 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
611.58525994 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
89.8 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
43
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
558
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
3
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.04.19)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 Other MS

1 of 6
View All
MS Category
In-Silico
MS Type
Other
MS Level
MS2
Precursor Type
[M+FA-H]-
Precursor m/z
656.58347
Instrument
SCIEX 5600
Instrument Type
in-silico QTOF
Ionization Mode
negative
Collision Energy
45 V
Retention Time
6.84
Top 5 Peaks

610.578 100

256.2271 70.07

268.2271 70.07

365.3414 50.05

213.186 50.05

Thumbnail
Thumbnail
2 of 6
View All
MS Category
In-Silico
MS Type
Other
MS Level
MS2
Precursor Type
[M+HAc-H]-
Precursor m/z
670.59912
Instrument
SCIEX 5600
Instrument Type
in-silico QTOF
Ionization Mode
negative
Collision Energy
45 V
Retention Time
6.84
Top 5 Peaks

610.578 100

268.2271 70.07

256.2271 70.07

213.186 50.05

365.3414 50.05

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6 Information Sources

CONTENTS