CID 10056286

Cerebrosides

Structural Information

Molecular Formula
C48H93NO9
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O)O
InChI
InChI=1S/C48H93NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(56)49-40(39-57-48-46(55)45(54)44(53)43(38-50)58-48)41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h34,36,40-46,48,50-55H,3-33,35,37-39H2,1-2H3,(H,49,56)/b36-34+/t40-,41+,42?,43+,44-,45-,46+,48+/m0/s1
InChIKey
ZXWQZGROTQMXME-WXUJBLQXSA-N
Compound name
2-hydroxy-N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tetracosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2210
References

874
Patents

827.68506 Da
Monoisotopic Mass

14.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.69234 301.6
[M+Na]+ 850.67428 301.2
[M-H]- 826.67778 291.4
[M+NH4]+ 845.71888 297.4
[M+K]+ 866.64822 306.0
[M+H-H2O]+ 810.68232 297.7
[M+HCOO]- 872.68326 296.0
[M+CH3COO]- 886.69891 299.7
[M+Na-2H]- 848.65973 276.9
[M]+ 827.68451 294.9
[M]- 827.68561 294.9
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

patents stripe