CID 53481359

Sphingomyelin (d18:0/12:0)

Structural Information

Molecular Formula
C35H76N2O6P
SMILES
CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(CCCCCCCCCCC)O)O
InChI
InChI=1S/C35H75N2O6P/c1-6-8-10-12-14-16-17-18-19-21-22-24-26-28-34(38)33(32-43-44(40,41)42-31-30-37(3,4)5)36-35(39)29-27-25-23-20-15-13-11-9-7-2/h33-36,38-39H,6-32H2,1-5H3/p+1/t33-,34+,35?/m0/s1
InChIKey
DBRCJAPVYYEHRO-GWDKEWMYSA-O
Compound name
2-[hydroxy-[(2S,3R)-3-hydroxy-2-(1-hydroxydodecylamino)octadecoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

651.5441 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.55138 268.9
[M+Na]+ 674.53332 270.1
[M-H]- 650.53682 262.7
[M+NH4]+ 669.57792 269.2
[M+K]+ 690.50726 270.4
[M+H-H2O]+ 634.54136 250.7
[M+HCOO]- 696.54230 269.1
[M+CH3COO]- 710.55795 270.2
[M+Na-2H]- 672.51877 247.7
[M]+ 651.54355 261.6
[M]- 651.54465 261.6
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.