CID 52922854

Pc(18:3(9z,12z,15z)/19:1(9z))

Structural Information

Molecular Formula
C45H83NO8P
SMILES
CCCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C45H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21-24,43H,6-8,10,12-14,16,18-20,25-42H2,1-5H3/p+1/b11-9-,17-15-,23-21-,24-22-/t43-/m1/s1
InChIKey
QRPUCJXFPYFTMB-FBFLODOBSA-O
Compound name
2-[hydroxy-[(2R)-2-[(Z)-nonadec-9-enoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

796.58563 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.59291 290.4
[M+Na]+ 819.57485 293.4
[M-H]- 795.57835 285.5
[M+NH4]+ 814.61945 299.6
[M+K]+ 835.54879 296.0
[M+H-H2O]+ 779.58289 275.4
[M+HCOO]- 841.58383 296.9
[M+CH3COO]- 855.59948 291.2
[M+Na-2H]- 817.56030 269.6
[M]+ 796.58508 288.4
[M]- 796.58618 288.4
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.