CID 52922624

Pc(17:2(9z,12z)/20:3(8z,11z,14z))

Structural Information

Molecular Formula
C45H81NO8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C45H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h13-16,19-22,24,26,43H,6-12,17-18,23,25,27-42H2,1-5H3/p+1/b15-13-,16-14-,21-19-,22-20-,26-24-/t43-/m1/s1
InChIKey
PBXQPVMIRPCSMA-XVMAXHTASA-O
Compound name
2-[[(2R)-3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

794.57 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.577276 288.5
[M+Na]+ 817.559218 292.1
[M-H]- 793.562724 284.4
[M+NH4]+ 812.603823 298.0
[M+K]+ 833.533158 294.3
[M+H-H2O]+ 777.567260 273.5
[M+HCOO]- 839.568201 295.8
[M+CH3COO]- 853.583851 289.8
[M+Na-2H]- 815.544666 268.2
[M]+ 794.56945142 286.3
[M]- 794.57054858 286.3
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.