CID 53481401

3-o-sulfogalactosylceramide (d18:1/12:0)

Structural Information

Molecular Formula
C36H69NO11S
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)CCCCCCCCCCC)O
InChI
InChI=1S/C36H69NO11S/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(39)29(37-32(40)26-24-22-20-17-12-10-8-6-4-2)28-46-36-34(42)35(48-49(43,44)45)33(41)31(27-38)47-36/h23,25,29-31,33-36,38-39,41-42H,3-22,24,26-28H2,1-2H3,(H,37,40)(H,43,44,45)/b25-23+/t29-,30+,31+,33-,34?,35?,36+/m0/s1
InChIKey
FWVDYZZBQLRRDU-YHVLGNOMSA-N
Compound name
[(2R,5S,6R)-2-[(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

723.4591 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.46638 271.7
[M+Na]+ 746.44832 276.0
[M+NH4]+ 741.49292 271.9
[M+K]+ 762.42226 272.2
[M-H]- 722.45182 266.3
[M+Na-2H]- 744.43377 272.2
[M]+ 723.45855 270.9
[M]- 723.45965 270.9
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

No patent data available for this compound.