CID 6321367

Glccer d42:1

Structural Information

Molecular Formula
C48H93NO8
SMILES
CCCCCCCCCCCCCCC[C@H]([C@H](CO[C@H]1C(C([C@@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C48H93NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,41-43,45-48,50-51,53-55H,3-16,19-40H2,1-2H3,(H,49,52)/b18-17-/t41-,42+,43+,45+,46?,47?,48+/m0/s1
InChIKey
SNVYJLGKALMFOP-MOLROICHSA-N
Compound name
(Z)-N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracos-15-enamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

811.6901 Da
Monoisotopic Mass

15.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.69738 302.0
[M+Na]+ 834.67932 302.6
[M-H]- 810.68282 290.2
[M+NH4]+ 829.72392 297.7
[M+K]+ 850.65326 306.8
[M+H-H2O]+ 794.68736 298.5
[M+HCOO]- 856.68830 300.5
[M+CH3COO]- 870.70395 299.0
[M+Na-2H]- 832.66477 277.5
[M]+ 811.68955 295.7
[M]- 811.69065 295.7
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.