CID 5283601

C24:1dh sphingomyelin

Structural Information

Molecular Formula
C47H96N2O6P
SMILES
CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C47H95N2O6P/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/h20-21,45-46,50H,6-19,22-44H2,1-5H3,(H-,48,51,52,53)/p+1/b21-20-/t45-,46+/m0/s1
InChIKey
XZBDYCJQWJNNJB-CFLZVKAOSA-O
Compound name
2-[hydroxy-[(2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadecoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

17
Patents

815.7006 Da
Monoisotopic Mass

16.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 816.70788 305.4
[M+Na]+ 838.68982 305.7
[M+NH4]+ 833.73442 275.0
[M+K]+ 854.66376 309.2
[M-H]- 814.69332 258.5
[M+Na-2H]- 836.67527 290.1
[M]+ 815.70005 304.0
[M]- 815.70115 304.0
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.