CID 5283594

C24:1 sphingomyelin

Structural Information

Molecular Formula
C47H94N2O6P
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C47H93N2O6P/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/h20-21,38,40,45-46,50H,6-19,22-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/p+1/b21-20-,40-38+/t45-,46+/m0/s1
InChIKey
WKZHECFHXLTOLJ-QYKFWSDSSA-O
Compound name
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

88
Patents

813.68494 Da
Monoisotopic Mass

15.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.69222 301.0
[M+Na]+ 836.67416 302.7
[M-H]- 812.67766 293.2
[M+NH4]+ 831.71876 304.3
[M+K]+ 852.64810 306.8
[M+H-H2O]+ 796.68220 283.0
[M+HCOO]- 858.68314 300.8
[M+CH3COO]- 872.69879 300.4
[M+Na-2H]- 834.65961 277.4
[M]+ 813.68439 295.0
[M]- 813.68549 295.0
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.