CID 53481402

3-o-sulfogalactosylceramide (d18:1/14:0)

Structural Information

Molecular Formula
C38H73NO11S
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1C(C([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)NC(=O)CCCCCCCCCCCCC)O
InChI
InChI=1S/C38H73NO11S/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(41)31(39-34(42)28-26-24-22-20-17-14-12-10-8-6-4-2)30-48-38-36(44)37(50-51(45,46)47)35(43)33(29-40)49-38/h25,27,31-33,35-38,40-41,43-44H,3-24,26,28-30H2,1-2H3,(H,39,42)(H,45,46,47)/b27-25+/t31-,32+,33+,35-,36?,37?,38+/m0/s1
InChIKey
IDRDZZHQLBFQMN-DFHIDUAUSA-N
Compound name
[(2R,3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(tetradecanoylamino)octadec-4-enoxy]oxan-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

751.4904 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.49768 278.6
[M+Na]+ 774.47962 277.8
[M-H]- 750.48312 272.3
[M+NH4]+ 769.52422 277.5
[M+K]+ 790.45356 279.7
[M+H-H2O]+ 734.48766 274.2
[M+HCOO]- 796.48860 281.5
[M+CH3COO]- 810.50425 281.2
[M+Na-2H]- 772.46507 256.5
[M]+ 751.48985 275.6
[M]- 751.49095 275.6
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

No patent data available for this compound.