CID 53481778

C14:1-oh sphingomyelin

Structural Information

Molecular Formula
C37H74N2O7P
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CC(CCCCC/C=C\CCCC)O)O
InChI
InChI=1S/C37H73N2O7P/c1-6-8-10-12-14-16-17-18-19-21-23-25-27-29-36(41)35(33-46-47(43,44)45-31-30-39(3,4)5)38-37(42)32-34(40)28-26-24-22-20-15-13-11-9-7-2/h13,15,27,29,34-36,40-41H,6-12,14,16-26,28,30-33H2,1-5H3,(H-,38,42,43,44)/p+1/b15-13-,29-27+/t34?,35-,36+/m0/s1
InChIKey
ZNHNJXWKKQKMBU-POWUNZFVSA-O
Compound name
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-3-hydroxytetradec-9-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

8
Patents

689.5234 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.53068 267.9
[M+Na]+ 712.51262 270.5
[M-H]- 688.51612 265.5
[M+NH4]+ 707.55722 271.4
[M+K]+ 728.48656 270.8
[M+H-H2O]+ 672.52066 250.5
[M+HCOO]- 734.52160 267.4
[M+CH3COO]- 748.53725 273.5
[M+Na-2H]- 710.49807 248.0
[M]+ 689.52285 260.8
[M]- 689.52395 260.8
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.