CID 5459361

Cis-tetracosenoyl sulfatide

Structural Information

Molecular Formula
C48H91NO11S
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C48H91NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h17-18,35,37,41-43,45-48,50-51,53-54H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/b18-17-,37-35+/t41-,42+,43+,45-,46+,47-,48+/m0/s1
InChIKey
ZZQWQNAZXFNSEP-JCOQVFCVSA-N
Compound name
[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]oxan-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

4
References

137
Patents

889.6313 Da
Monoisotopic Mass

14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 890.63858 307.9
[M+Na]+ 912.62052 306.1
[M-H]- 888.62402 298.9
[M+NH4]+ 907.66512 307.0
[M+K]+ 928.59446 311.6
[M+H-H2O]+ 872.62856 302.7
[M+HCOO]- 934.62950 307.7
[M+CH3COO]- 948.64515 306.0
[M+Na-2H]- 910.60597 282.6
[M]+ 889.63075 305.9
[M]- 889.63185 305.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe