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 272.0
[M+Na]+ 746.44832 271.5
[M-H]- 722.45182 266.5
[M+NH4]+ 741.49292 270.9
[M+K]+ 762.42226 272.6
[M+H-H2O]+ 706.45636 267.8
[M+HCOO]- 768.45730 275.7
[M+CH3COO]- 782.47295 275.9
[M+Na-2H]- 744.43377 250.7
[M]+ 723.45855 268.8
[M]- 723.45965 268.8
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.