CID 52923078

Pc(20:0/20:3(8z,11z,14z))

Structural Information

Molecular Formula
C48H91NO8P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C48H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,27,29,46H,6-14,16,18-20,22,24-26,28,30-45H2,1-5H3/p+1/b17-15-,23-21-,29-27-/t46-/m1/s1
InChIKey
BRHVVSCMXSBYAI-XXXCGRBJSA-O
Compound name
2-[hydroxy-[(2R)-3-icosanoyloxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
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 300.2
[M+Na]+ 863.63747 301.8
[M+NH4]+ 858.68207 278.0
[M+K]+ 879.61141 307.3
[M-H]- 839.64097 260.6
[M+Na-2H]- 861.62292 286.5
[M]+ 840.64770 299.9
[M]- 840.64880 299.9
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.