CID 11768080

Catacerebroside c

Structural Information

Molecular Formula
C48H93NO11
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(C(CCCCCCCCCCCCC/C=C\CCCCCC)O)O)O)O
InChI
InChI=1S/C48H93NO11/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40(52)43(54)47(58)49-38(37-59-48-46(57)45(56)44(55)41(36-50)60-48)42(53)39(51)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h13,15,38-46,48,50-57H,3-12,14,16-37H2,1-2H3,(H,49,58)/b15-13-/t38-,39+,40?,41+,42-,43?,44+,45-,46+,48+/m0/s1
InChIKey
IUDRSGVTSFBWPF-FYYRCVILSA-N
Compound name
(Z)-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]-2,3-dihydroxytetracos-17-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

859.67487 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 860.68215 301.6
[M+Na]+ 882.66409 298.9
[M-H]- 858.66759 294.2
[M+NH4]+ 877.70869 297.3
[M+K]+ 898.63803 304.9
[M+H-H2O]+ 842.67213 296.6
[M+HCOO]- 904.67307 287.5
[M+CH3COO]- 918.68872 301.6
[M+Na-2H]- 880.64954 276.3
[M]+ 859.67432 294.4
[M]- 859.67542 294.4
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.