CID 5283603

C26:1dh sphingomyelin

Structural Information

Molecular Formula
C49H100N2O6P
SMILES
CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C49H99N2O6P/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/h20-21,47-48,52H,6-19,22-46H2,1-5H3,(H-,50,53,54,55)/p+1/b21-20-/t47-,48+/m0/s1
InChIKey
GJNFQXJWAFBKPJ-DMATYJAJSA-O
Compound name
2-[[(2S,3R)-2-[[(Z)-hexacos-17-enoyl]amino]-3-hydroxyoctadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

843.7319 Da
Monoisotopic Mass

17.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 844.73918 309.5
[M+Na]+ 866.72112 310.2
[M-H]- 842.72462 300.2
[M+NH4]+ 861.76572 312.5
[M+K]+ 882.69506 315.6
[M+H-H2O]+ 826.72916 291.3
[M+HCOO]- 888.73010 307.7
[M+CH3COO]- 902.74575 306.9
[M+Na-2H]- 864.70657 284.6
[M]+ 843.73135 303.9
[M]- 843.73245 303.9
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.