CID 52922878

Pc(18:3(9z,12z,15z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C48H79NO8P
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C48H78NO8P/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/h8-11,14-17,20-22,24-26,29,31,35,37,46H,6-7,12-13,18-19,23,27-28,30,32-34,36,38-45H2,1-5H3/p+1/b10-8-,11-9-,16-14-,17-15-,22-20-,25-24-,26-21-,31-29-,37-35-/t46-/m1/s1
InChIKey
KQEBTLYBLYIGCO-XCBZHXQCSA-O
Compound name
2-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

828.5543 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.56158 288.1
[M+Na]+ 851.54352 291.5
[M+NH4]+ 846.58812 266.1
[M+K]+ 867.51746 299.8
[M-H]- 827.54702 253.3
[M+Na-2H]- 849.52897 276.5
[M]+ 828.55375 289.1
[M]- 828.55485 289.1
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.