CID 52922812

Pc(18:3(6z,9z,12z)/22:0)

Structural Information

Molecular Formula
C48H91NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C48H90NO8P/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/h15,17,21,26,30,32,46H,6-14,16,18-20,22-25,27-29,31,33-45H2,1-5H3/p+1/b17-15-,26-21-,32-30-/t46-/m1/s1
InChIKey
URWUZTOLBMHCQL-WREMRUDSSA-O
Compound name
2-[[(2R)-2-docosanoyloxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

840.64825 Da
Monoisotopic Mass

15.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.65553 301.7
[M+Na]+ 863.63747 303.6
[M-H]- 839.64097 294.9
[M+NH4]+ 858.68207 310.5
[M+K]+ 879.61141 307.9
[M+H-H2O]+ 823.64551 286.4
[M+HCOO]- 885.64645 306.2
[M+CH3COO]- 899.66210 300.4
[M+Na-2H]- 861.62292 279.3
[M]+ 840.64770 300.3
[M]- 840.64880 300.3
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.