CID 53479428

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

Structural Information

Molecular Formula
C48H83NO7P
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\C/C=C\CC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C48H82NO7P/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/h8,10,14,16-17,19-20,22,25-26,29,31,35,37,40,43,47H,6-7,9,11-13,15,18,21,23-24,27-28,30,32-34,36,38-39,41-42,44-46H2,1-5H3/p+1/b10-8-,16-14-,19-17-,22-20-,26-25-,31-29-,37-35-,43-40-
InChIKey
AWXYEASCHABQDU-LHDLUKIPSA-O
Compound name
2-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(1Z,11Z)-octadeca-1,11-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

816.5907 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.59798 292.2
[M+Na]+ 839.57992 296.5
[M-H]- 815.58342 286.5
[M+NH4]+ 834.62452 300.0
[M+K]+ 855.55386 298.6
[M+H-H2O]+ 799.58796 276.3
[M+HCOO]- 861.58890 302.6
[M+CH3COO]- 875.60455 293.1
[M+Na-2H]- 837.56537 271.4
[M]+ 816.59015 289.0
[M]- 816.59125 289.0
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.