CID 53479338

1-osbondoyl-2-(1-enyl-vaccenoyl)-sn-glycero-3-phosphocholine

Structural Information

Molecular Formula
C48H85NO7P
SMILES
CCCCCC/C=C\CCCCCCCC/C=C\OC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C48H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)54-45-47(46-56-57(51,52)55-44-42-49(3,4)5)53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,25-26,29,31,35,37,40,43,47H,6-13,15,18,21,23-24,27-28,30,32-34,36,38-39,41-42,44-46H2,1-5H3/p+1/b16-14-,19-17-,22-20-,26-25-,31-29-,37-35-,43-40-
InChIKey
SJJGNKGNESOYIJ-WCGTXFODSA-O
Compound name
2-[[3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(1Z,11Z)-octadeca-1,11-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

818.6064 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.61368 292.9
[M+Na]+ 841.59562 295.2
[M+NH4]+ 836.64022 267.8
[M+K]+ 857.56956 302.1
[M-H]- 817.59912 252.4
[M+Na-2H]- 839.58107 280.2
[M]+ 818.60585 293.0
[M]- 818.60695 293.0
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.