CID 5283602

C24dh sphingomyelin

Structural Information

Molecular Formula
C47H98N2O6P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](CCCCCCCCCCCCCCC)O
InChI
InChI=1S/C47H97N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h45-46,50H,6-44H2,1-5H3,(H-,48,51,52,53)/p+1/t45-,46+/m0/s1
InChIKey
SMJLGESYPKPRNU-CRCOQUFZSA-O
Compound name
2-[hydroxy-[(2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadecoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

9
Patents

817.71625 Da
Monoisotopic Mass

17.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 818.72353 306.2
[M+Na]+ 840.70547 306.7
[M-H]- 816.70897 296.8
[M+NH4]+ 835.75007 308.9
[M+K]+ 856.67941 311.7
[M+H-H2O]+ 800.71351 288.1
[M+HCOO]- 862.71445 304.3
[M+CH3COO]- 876.73010 303.1
[M+Na-2H]- 838.69092 281.5
[M]+ 817.71570 300.6
[M]- 817.71680 300.6
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.