CID 11433863

C14 sphingomyelin

Structural Information

Molecular Formula
C37H76N2O6P
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC)O
InChI
InChI=1S/C37H75N2O6P/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-36(40)35(34-45-46(42,43)44-33-32-39(3,4)5)38-37(41)31-29-27-25-23-20-17-15-13-11-9-7-2/h28,30,35-36,40H,6-27,29,31-34H2,1-5H3,(H-,38,41,42,43)/p+1/b30-28+/t35-,36+/m0/s1
InChIKey
KYICBZWZQPCUMO-PSALXKTOSA-O
Compound name
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(tetradecanoylamino)octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

81
Patents

675.5441 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.55138 272.2
[M+Na]+ 698.53332 275.2
[M-H]- 674.53682 267.4
[M+NH4]+ 693.57792 275.4
[M+K]+ 714.50726 275.5
[M+H-H2O]+ 658.54136 255.1
[M+HCOO]- 720.54230 275.0
[M+CH3COO]- 734.55795 275.0
[M+Na-2H]- 696.51877 251.9
[M]+ 675.54355 265.8
[M]- 675.54465 265.8
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.