CID 52922934

Pc(18:4(6z,9z,12z,15z)/22:1(11z))

Structural Information

Molecular Formula
C48H87NO8P
SMILES
CCCCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](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/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23-24,26,30,32,46H,6-8,10,12-14,16,18-20,22,25,27-29,31,33-45H2,1-5H3/p+1/b11-9-,17-15-,24-23-,26-21-,32-30-/t46-/m1/s1
InChIKey
WRVUHBYOLJTBRR-ZUTBMYLRSA-O
Compound name
2-[[(2R)-2-[(Z)-docos-11-enoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

836.61694 Da
Monoisotopic Mass

13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.62422 297.8
[M+Na]+ 859.60616 300.8
[M-H]- 835.60966 292.6
[M+NH4]+ 854.65076 307.2
[M+K]+ 875.58010 304.2
[M+H-H2O]+ 819.61420 282.5
[M+HCOO]- 881.61514 303.9
[M+CH3COO]- 895.63079 297.7
[M+Na-2H]- 857.59161 276.3
[M]+ 836.61639 295.9
[M]- 836.61749 295.9
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.