(16Z,19Z,22Z)-N-(1,3-dihydroxypentadecan-2-yl)triaconta-16,19,22-trienamide
PubChem CID
164292362
Structure
Molecular Formula
Synonyms
Cer 15:0;2O/30:3
Molecular Weight
688.2 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2022-07-15
- Modify:2024-12-21
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
(16Z,19Z,22Z)-N-(1,3-dihydroxypentadecan-2-yl)triaconta-16,19,22-trienamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C45H85NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-45(49)46-43(42-47)44(48)40-38-36-34-32-14-12-10-8-6-4-2/h15-16,18-19,21-22,43-44,47-48H,3-14,17,20,23-42H2,1-2H3,(H,46,49)/b16-15-,19-18-,22-21-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
IUZZZQJTXOTQPI-WZUSAPNISA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCCCCCCCCCCC(C(CO)NC(=O)CCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)O
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C45H85NO3
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
688.2 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
17
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
39
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
687.65294557 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
687.65294557 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
69.6Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
49
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
746
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
2
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
3
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 2021.10.14)
MoNA ID
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+HCOO]-
Precursor m/z
732.65116
Ionization Mode
negative
Retention Time
13.3
Top 5 Peaks
686.6457 100
470.4362 40.04
654.6194 30.03
197.1911 30.03
486.4311 30.03
MoNA ID
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+HAc-H]-
Precursor m/z
746.66681
Ionization Mode
negative
Retention Time
13.3
Top 5 Peaks
686.6457 100
470.4362 40.04
486.4311 30.03
197.1911 30.03
654.6194 30.03
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Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license
- PubChem
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