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 290.8
[M+Na]+ 839.57992 293.4
[M+NH4]+ 834.62452 265.8
[M+K]+ 855.55386 300.8
[M-H]- 815.58342 251.2
[M+Na-2H]- 837.56537 278.5
[M]+ 816.59015 291.1
[M]- 816.59125 291.1
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.