CID 5459389

Sulfogalactoceramide

Structural Information

Molecular Formula
C48H93NO12S
SMILES
CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O)O
InChI
InChI=1S/C48H93NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(55)49-40(41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)39-59-48-45(54)46(61-62(56,57)58)44(53)43(38-50)60-48/h34,36,40-46,48,50-54H,3-33,35,37-39H2,1-2H3,(H,49,55)(H,56,57,58)/b36-34+/t40-,41+,42+,43+,44-,45+,46-,48+/m0/s1
InChIKey
QTTLKKFUOJQIRB-JOLIRYOJSA-N
Compound name
[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[(E,2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxytetracosanoyl]amino]octadec-4-enoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3939
Patents

907.64185 Da
Monoisotopic Mass

14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 908.64913 310.6
[M+Na]+ 930.63107 307.1
[M-H]- 906.63457 302.2
[M+NH4]+ 925.67567 309.4
[M+K]+ 946.60501 313.6
[M+H-H2O]+ 890.63911 304.8
[M+HCOO]- 952.64005 305.3
[M+CH3COO]- 966.65570 307.6
[M+Na-2H]- 928.61652 284.4
[M]+ 907.64130 308.7
[M]- 907.64240 308.7
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