CID 53479286

1-osbondoyl-2-stearoyl-sn-glycero-3-phosphocholine

Structural Information

Molecular Formula
C48H87NO8P
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](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/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,28,30,34,36,46H,6-13,15,17-19,21,23,26-27,29,31-33,35,37-45H2,1-5H3/p+1/b16-14-,22-20-,25-24-,30-28-,36-34-/t46-/m1/s1
InChIKey
QZWDHIKEFKIAGO-PPQSZTDQSA-O
Compound name
2-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

836.61694 Da
Monoisotopic Mass

14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.62422 296.1
[M+Na]+ 859.60616 298.4
[M+NH4]+ 854.65076 274.0
[M+K]+ 875.58010 304.8
[M-H]- 835.60966 258.2
[M+Na-2H]- 857.59161 283.2
[M]+ 836.61639 296.2
[M]- 836.61749 296.2
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.