CID 53478874

Pc(18:4(6z,9z,12z,15z)/dm18:0)

Structural Information

Molecular Formula
C44H81NO7P
SMILES
CCCCCCCCCCCCCCCC/C=C\OC(COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,36,39,43H,6-8,10,12-14,16,18-20,22,24-26,28,30-35,37-38,40-42H2,1-5H3/p+1/b11-9-,17-15-,23-21-,29-27-,39-36-
InChIKey
FHDLSCQITSAFFT-GZVUYCLPSA-O
Compound name
2-[hydroxy-[3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(Z)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

766.5751 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.58238 285.4
[M+Na]+ 789.56432 288.6
[M-H]- 765.56782 278.7
[M+NH4]+ 784.60892 292.3
[M+K]+ 805.53826 290.4
[M+H-H2O]+ 749.57236 269.7
[M+HCOO]- 811.57330 294.9
[M+CH3COO]- 825.58895 286.7
[M+Na-2H]- 787.54977 264.7
[M]+ 766.57455 282.4
[M]- 766.57565 282.4
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.