CID 53481780

C16:1-oh sphingomyelin

Structural Information

Molecular Formula
C39H78N2O7P
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CC(CCCCC/C=C\CCCCCC)O)O
InChI
InChI=1S/C39H77N2O7P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(43)37(35-48-49(45,46)47-33-32-41(3,4)5)40-39(44)34-36(42)30-28-26-24-22-20-17-15-13-11-9-7-2/h17,20,29,31,36-38,42-43H,6-16,18-19,21-28,30,32-35H2,1-5H3,(H-,40,44,45,46)/p+1/b20-17-,31-29+/t36?,37-,38+/m0/s1
InChIKey
LPHMSPONPQCKTL-FKUNDBCPSA-O
Compound name
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-3-hydroxyhexadec-9-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

10
Patents

717.5547 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.56198 274.3
[M+Na]+ 740.54392 276.5
[M-H]- 716.54742 271.2
[M+NH4]+ 735.58852 277.8
[M+K]+ 756.51786 277.7
[M+H-H2O]+ 700.55196 256.7
[M+HCOO]- 762.55290 273.0
[M+CH3COO]- 776.56855 278.9
[M+Na-2H]- 738.52937 253.6
[M]+ 717.55415 267.3
[M]- 717.55525 267.3
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.