CID 10909053

Catacerebroside b

Structural Information

Molecular Formula
C48H93NO10
SMILES
CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)[C@@H](CCCCCCCCCCCCCC/C=C\CCCCCC)O)O)O
InChI
InChI=1S/C48H93NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(52)47(57)49-39(38-58-48-46(56)45(55)44(54)42(37-50)59-48)43(53)40(51)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h13,15,39-46,48,50-56H,3-12,14,16-38H2,1-2H3,(H,49,57)/b15-13-/t39-,40+,41+,42+,43-,44+,45-,46+,48+/m0/s1
InChIKey
NUBWPJRCBFPJEK-HGOUHTFASA-N
Compound name
(Z,2R)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-hydroxytetracos-17-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

843.67993 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 844.68721 301.5
[M+Na]+ 866.66915 300.0
[M-H]- 842.67265 292.8
[M+NH4]+ 861.71375 297.2
[M+K]+ 882.64309 305.4
[M+H-H2O]+ 826.67719 297.1
[M+HCOO]- 888.67813 291.6
[M+CH3COO]- 902.69378 300.6
[M+Na-2H]- 864.65460 276.5
[M]+ 843.67938 294.5
[M]- 843.68048 294.5
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.