CID 5283596

C26:1 sphingomyelin

Structural Information

Molecular Formula
C49H98N2O6P
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C49H97N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-49(53)50-47(46-57-58(54,55)56-45-44-51(3,4)5)48(52)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2/h20-21,40,42,47-48,52H,6-19,22-39,41,43-46H2,1-5H3,(H-,50,53,54,55)/p+1/b21-20-,42-40+/t47-,48+/m0/s1
InChIKey
YXEXWUZHFGYOHJ-UOJCCMJYSA-O
Compound name
2-[[(E,2S,3R)-2-[[(Z)-hexacos-17-enoyl]amino]-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

37
Patents

841.71625 Da
Monoisotopic Mass

16.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 842.72353 306.9
[M+Na]+ 864.70547 308.3
[M-H]- 840.70897 298.5
[M+NH4]+ 859.75007 310.2
[M+K]+ 880.67941 313.2
[M+H-H2O]+ 824.71351 288.8
[M+HCOO]- 886.71445 306.0
[M+CH3COO]- 900.73010 305.6
[M+Na-2H]- 862.69092 282.6
[M]+ 841.71570 301.1
[M]- 841.71680 301.1
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.