CID 53481792

C24:1-oh sphingomyelin

Structural Information

Molecular Formula
C47H94N2O7P
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CC(CCCCCCCCCCC/C=C\CCCCCCCC)O)O
InChI
InChI=1S/C47H93N2O7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-44(50)42-47(52)48-45(43-56-57(53,54)55-41-40-49(3,4)5)46(51)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h20-21,37,39,44-46,50-51H,6-19,22-36,38,40-43H2,1-5H3,(H-,48,52,53,54)/p+1/b21-20-,39-37+/t44?,45-,46+/m0/s1
InChIKey
IOOMOQUTKQGEFH-BSZNTFKYSA-O
Compound name
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-3-hydroxytetracos-15-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

8
Patents

829.6799 Da
Monoisotopic Mass

14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 830.68718 298.8
[M+Na]+ 852.66912 299.5
[M-H]- 828.67262 292.7
[M+NH4]+ 847.71372 302.2
[M+K]+ 868.64306 304.1
[M+H-H2O]+ 812.67716 280.5
[M+HCOO]- 874.67810 294.4
[M+CH3COO]- 888.69375 300.0
[M+Na-2H]- 850.65457 275.1
[M]+ 829.67935 292.6
[M]- 829.68045 292.6
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.