CID 20057358

Glcceramide

Structural Information

Molecular Formula
C50H95NO8
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C50H95NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h17-18,37,39,43-45,47-50,52-53,55-57H,3-16,19-36,38,40-42H2,1-2H3,(H,51,54)/b18-17-,39-37+/t43-,44+,45+,47+,48-,49+,50+/m0/s1
InChIKey
LVROXDRMMJVBGH-WLPLOMEJSA-N
Compound name
(Z)-N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]hexacos-17-enamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1033
References

2
Patents

837.70575 Da
Monoisotopic Mass

15.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.71303 305.1
[M+Na]+ 860.69497 306.0
[M-H]- 836.69847 293.4
[M+NH4]+ 855.73957 301.1
[M+K]+ 876.66891 310.6
[M+H-H2O]+ 820.70301 301.6
[M+HCOO]- 882.70395 303.8
[M+CH3COO]- 896.71960 303.2
[M+Na-2H]- 858.68042 280.5
[M]+ 837.70520 298.9
[M]- 837.70630 298.9
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