CID 20057277

Galabiosylceramide (d18:1/22:0)

Structural Information

Molecular Formula
C52H99NO13
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(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(/C=C\CCCCCCCCCCCCC)O
InChI
InChI=1S/C52H99NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(57)53-40(41(56)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)39-63-51-49(62)47(60)50(43(38-55)65-51)66-52-48(61)46(59)45(58)42(37-54)64-52/h33,35,40-43,45-52,54-56,58-62H,3-32,34,36-39H2,1-2H3,(H,53,57)/b35-33-/t40?,41?,42-,43-,45+,46+,47-,48-,49-,50+,51-,52-/m1/s1
InChIKey
QYWVASPEUXEHSY-XXHPVCCSSA-N
Compound name
N-[(Z)-1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]docosanamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

104
Patents

945.7117 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 946.71898 316.6
[M+Na]+ 968.70092 313.6
[M-H]- 944.70442 309.3
[M+NH4]+ 963.74552 311.1
[M+K]+ 984.67486 318.3
[M+H-H2O]+ 928.70896 313.0
[M+HCOO]- 990.70990 318.1
[M+CH3COO]- 1004.7256 319.0
[M+Na-2H]- 966.68637 332.7
[M]+ 945.71115 309.9
[M]- 945.71225 309.9
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.