CID 53479272

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

Structural Information

Molecular Formula
C48H87NO7P
SMILES
CCCCCC/C=C\CCCCCCCC/C=C\OC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C48H86NO7P/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/h14,16-17,19-20,22,25-26,29,31,40,43,47H,6-13,15,18,21,23-24,27-28,30,32-39,41-42,44-46H2,1-5H3/p+1/b16-14-,19-17-,22-20-,26-25-,31-29-,43-40-
InChIKey
IWLBPHJZJWTKKU-DDURNVNNSA-O
Compound name
2-[[3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(1Z,11Z)-octadeca-1,11-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

820.622 Da
Monoisotopic Mass

14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.62928 294.9
[M+Na]+ 843.61122 297.0
[M+NH4]+ 838.65582 269.7
[M+K]+ 859.58516 303.4
[M-H]- 819.61472 289.1
[M+Na-2H]- 841.59667 281.9
[M]+ 820.62145 294.8
[M]- 820.62255 294.8
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.