CID 24779571

C25-sphingomyelin

Structural Information

Molecular Formula
C48H98N2O6P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C48H97N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-48(52)49-46(45-56-57(53,54)55-44-43-50(3,4)5)47(51)41-39-37-35-33-31-29-19-17-15-13-11-9-7-2/h39,41,46-47,51H,6-38,40,42-45H2,1-5H3,(H-,49,52,53,54)/p+1/b41-39+/t46-,47+/m0/s1
InChIKey
JONXXLXMISNQNG-BXMSAMRLSA-O
Compound name
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(pentacosanoylamino)octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

829.71625 Da
Monoisotopic Mass

17.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 830.72353 306.5
[M+Na]+ 852.70547 307.5
[M-H]- 828.70897 297.6
[M+NH4]+ 847.75007 309.5
[M+K]+ 868.67941 312.4
[M+H-H2O]+ 812.71351 288.4
[M+HCOO]- 874.71445 305.1
[M+CH3COO]- 888.73010 304.3
[M+Na-2H]- 850.69092 282.0
[M]+ 829.71570 300.8
[M]- 829.71680 300.8
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.