4-[3-docosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
PubChem CID
138131878
Structure
Molecular Formula
Synonyms
DGTS 22:0_15:1
Molecular Weight
780.2 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Dates
- Create:2019-05-10
- Modify:2025-01-11
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
4-[3-docosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C47H89NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-29-31-33-35-37-45(49)54-42-43(41-53-40-39-44(47(51)52)48(3,4)5)55-46(50)38-36-34-32-30-27-19-17-15-13-11-9-7-2/h15,17,43-44H,6-14,16,18-42H2,1-5H3/b17-15-
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
BXYYBPYCZWXIRN-ICFOKQHNSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C47H89NO7
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
780.2 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
17
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
43
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
779.66390418 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
779.66390418 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
102 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
55
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
910
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
2
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
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)
MoNA ID
MS Category
In-Silico
MS Type
Other
MS Level
MS2
Precursor Type
[M+H]+
Precursor m/z
780.67118
Instrument
SCIEX 5600
Instrument Type
in-silico QTOF
Ionization Mode
positive
Collision Energy
45 V
Retention Time
6.82
Top 5 Peaks
780.6712 100
236.1492 40.04
558.4728 30.03
540.4623 30.03
458.3476 30.03
MoNA ID
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+H]+
Precursor m/z
780.67118
Ionization Mode
positive
Retention Time
12.45
Top 5 Peaks
780.6712 100
236.1492 40.04
458.3476 30.03
440.337 30.03
540.4623 30.03
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Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
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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