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]+ 812.697376 302.0
[M+Na]+ 834.679318 302.6
[M-H]- 810.682824 290.2
[M+NH4]+ 829.723923 297.7
[M+K]+ 850.653258 306.8
[M+H-H2O]+ 794.687360 298.5
[M+HCOO]- 856.688301 300.5
[M+CH3COO]- 870.703951 299.0
[M+Na-2H]- 832.664766 277.5
[M]+ 811.68955142 295.7
[M]- 811.69064858 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.