CID 53481788

C22:2-oh sphingomyelin

Structural Information

Molecular Formula
C45H88N2O7P
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CC(CCCCCCCCC/C=C\C/C=C\CCCCC)O)O
InChI
InChI=1S/C45H87N2O7P/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/h14,16,20-21,35,37,42-44,48-49H,6-13,15,17-19,22-34,36,38-41H2,1-5H3,(H-,46,50,51,52)/p+1/b16-14-,21-20-,37-35+/t42?,43-,44+/m0/s1
InChIKey
DRKCMBAZIYFIGX-ZWLRGCNFSA-O
Compound name
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(13Z,16Z)-3-hydroxydocosa-13,16-dienoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

9
Patents

799.63293 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 800.64021 290.3
[M+Na]+ 822.62215 292.0
[M-H]- 798.62565 285.8
[M+NH4]+ 817.66675 294.0
[M+K]+ 838.59609 295.3
[M+H-H2O]+ 782.63019 272.2
[M+HCOO]- 844.63113 287.5
[M+CH3COO]- 858.64678 293.5
[M+Na-2H]- 820.60760 267.9
[M]+ 799.63238 283.6
[M]- 799.63348 283.6
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.