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 271.8
[M+Na]+ 712.51262 274.1
[M+NH4]+ 707.55722 242.0
[M+K]+ 728.48656 279.3
[M-H]- 688.51612 230.6
[M+Na-2H]- 710.49807 260.1
[M]+ 689.52285 271.7
[M]- 689.52395 271.7
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.