CID 53480682

1-(1z-hexadecenyl)-2-(6z,9z,12z-octadecatrienoyl)-glycero-3-phosphocholine

Structural Information

Molecular Formula
C42H79NO7P
SMILES
CCCCCCCCCCCCCC/C=C\OC[C@@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C42H78NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,34,37,41H,6-13,15,17-19,21,23-24,26,28-33,35-36,38-40H2,1-5H3/p+1/b16-14-,22-20-,27-25-,37-34-/t41-/m0/s1
InChIKey
MNOGOEJZCHBAEJ-LGHFGPIWSA-O
Compound name
2-[[(2S)-3-[(Z)-hexadec-1-enoxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

740.5594 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.56668 281.1
[M+Na]+ 763.54862 284.1
[M-H]- 739.55212 274.3
[M+NH4]+ 758.59322 287.6
[M+K]+ 779.52256 285.4
[M+H-H2O]+ 723.55666 265.5
[M+HCOO]- 785.55760 290.5
[M+CH3COO]- 799.57325 282.8
[M+Na-2H]- 761.53407 260.6
[M]+ 740.55885 278.2
[M]- 740.55995 278.2
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.