CID 129626613

Beta-d-galactosyl-1,4-beta-d-glucosylceramide

Structural Information

Molecular Formula
C55H105NO13
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C55H105NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-47(60)56-43(44(59)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2)42-66-54-52(65)50(63)53(46(41-58)68-54)69-55-51(64)49(62)48(61)45(40-57)67-55/h36,38,43-46,48-55,57-59,61-65H,3-35,37,39-42H2,1-2H3,(H,56,60)/b38-36+/t43-,44+,45+,46+,48-,49-,50+,51+,52+,53-,54+,55-/m0/s1
InChIKey
WPIHMWBQRSAMDE-YCZTVTEBSA-N
Compound name
N-[(E,2S,3R)-1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]pentacosanamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

5813
Patents

987.7586 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 988.76588 325.2
[M+Na]+ 1010.7478 323.2
[M+NH4]+ 1005.7924 319.5
[M+K]+ 1026.7218 325.6
[M-H]- 986.75132 315.2
[M+Na-2H]- 1008.7333 319.1
[M]+ 987.75805 321.7
[M]- 987.75915 321.7
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