CID 53481786

C22:1-oh sphingomyelin

Structural Information

Molecular Formula
C45H90N2O7P
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CC(CCCCCCCCC/C=C\CCCCCCCC)O)O
InChI
InChI=1S/C45H89N2O7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-42(48)40-45(50)46-43(41-54-55(51,52)53-39-38-47(3,4)5)44(49)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h20-21,35,37,42-44,48-49H,6-19,22-34,36,38-41H2,1-5H3,(H-,46,50,51,52)/p+1/b21-20-,37-35+/t42?,43-,44+/m0/s1
InChIKey
ZUSFLIGNJFDBRL-FYGIKZFGSA-O
Compound name
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-3-hydroxydocos-13-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

8
Patents

801.64856 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.65584 292.8
[M+Na]+ 824.63778 293.9
[M-H]- 800.64128 287.5
[M+NH4]+ 819.68238 296.2
[M+K]+ 840.61172 297.6
[M+H-H2O]+ 784.64582 274.6
[M+HCOO]- 846.64676 289.2
[M+CH3COO]- 860.66241 294.8
[M+Na-2H]- 822.62323 269.8
[M]+ 801.64801 286.4
[M]- 801.64911 286.4
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.