CID 20057276

Galabiosylceramide (d18:1/20:0)

Structural Information

Molecular Formula
C50H95NO13
SMILES
CCCCCCCCCCCCCCCCCCCC(=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/C50H95NO13/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(55)51-38(39(54)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)37-61-49-47(60)45(58)48(41(36-53)63-49)64-50-46(59)44(57)43(56)40(35-52)62-50/h31,33,38-41,43-50,52-54,56-60H,3-30,32,34-37H2,1-2H3,(H,51,55)/b33-31-/t38?,39?,40-,41-,43+,44+,45-,46-,47-,48+,49-,50-/m1/s1
InChIKey
FGJIXPPBZNPEHW-IHCDXCAXSA-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]icosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

917.68036 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 918.687636 299.7
[M+Na]+ 940.669578 299.5
[M-H]- 916.673084 304.2
[M+NH4]+ 935.714183 305.2
[M+K]+ 956.643518 293.6
[M+H-H2O]+ 900.677620 286.7
[M+HCOO]- 962.678561 313.0
[M+CH3COO]- 976.694211 314.1
[M+Na-2H]- 938.655026 327.1
[M]+ 917.67981142 304.4
[M]- 917.68090858 304.4
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.