CID 52923018

Pc(19:1(9z)/18:2(9z,12z))

Structural Information

Molecular Formula
C45H85NO8P
SMILES
CCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C45H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h15,17,21-24,43H,6-14,16,18-20,25-42H2,1-5H3/p+1/b17-15-,23-21-,24-22-/t43-/m1/s1
InChIKey
VNKYYLLEXZGGSC-HMGNIOSLSA-O
Compound name
2-[hydroxy-[(2R)-3-[(Z)-nonadec-9-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

798.60126 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.60854 292.4
[M+Na]+ 821.59048 294.8
[M-H]- 797.59398 286.7
[M+NH4]+ 816.63508 301.3
[M+K]+ 837.56442 297.9
[M+H-H2O]+ 781.59852 277.3
[M+HCOO]- 843.59946 298.1
[M+CH3COO]- 857.61511 292.6
[M+Na-2H]- 819.57593 271.1
[M]+ 798.60071 290.6
[M]- 798.60181 290.6
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.