CID 42607369

1-(9z,1z-octadecadienoyl)-2-(10z,13z,16z,19z-docosatetraenoyl)-3-o-[hydroxymethyl-n,n,n-trimethyl-beta-alanine]-glycerol

Structural Information

Molecular Formula
C50H86NO7
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COCC(C[N+](C)(C)C)C(=O)O)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C50H85NO7/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-49(53)58-47(44-56-43-46(50(54)55)42-51(3,4)5)45-57-48(52)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-22,24-26,46-47H,6-7,9,11-13,18-19,23,27-45H2,1-5H3/p+1/b10-8-,16-14-,17-15-,22-20-,25-24-,26-21-
InChIKey
PTUFUUIZCRSNJA-PVIULKQGSA-O
Compound name
[2-carboxy-3-[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

812.64044 Da
Monoisotopic Mass

13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.64772 294.8
[M+Na]+ 835.62966 301.2
[M-H]- 811.63316 290.7
[M+NH4]+ 830.67426 305.4
[M+K]+ 851.60360 305.2
[M+H-H2O]+ 795.63770 289.2
[M+HCOO]- 857.63864 295.5
[M+CH3COO]- 871.65429 294.5
[M+Na-2H]- 833.61511 277.2
[M]+ 812.63989 293.1
[M]- 812.64099 293.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.