CID 53480710

1-(1z-octadecenyl)-2-(9z,12z,15z-octadecatrienoyl)-glycero-3-phosphocholine

Structural Information

Molecular Formula
C44H83NO7P
SMILES
CCCCCCCCCCCCCCCC/C=C\OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,36,39,43H,6-8,10,12-14,16,18-20,22,24-35,37-38,40-42H2,1-5H3/p+1/b11-9-,17-15-,23-21-,39-36-
InChIKey
PYVYDRMXPDZRIS-FINMKEMFSA-O
Compound name
2-[hydroxy-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(Z)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

768.5907 Da
Monoisotopic Mass

13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.59798 287.5
[M+Na]+ 791.57992 290.1
[M-H]- 767.58342 279.9
[M+NH4]+ 786.62452 294.0
[M+K]+ 807.55386 292.3
[M+H-H2O]+ 751.58796 271.7
[M+HCOO]- 813.58890 296.1
[M+CH3COO]- 827.60455 288.1
[M+Na-2H]- 789.56537 266.2
[M]+ 768.59015 284.7
[M]- 768.59125 284.7
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.