CID 511866

Docosanoic acid, 2-(b-d-glucopyranosyloxy)-1-[[(1-oxooctadecyl)oxy]methyl]ethyl ester

Structural Information

Molecular Formula
C49H94O10
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)COC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C49H94O10/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(52)58-42(41-57-49-48(55)47(54)46(53)43(39-50)59-49)40-56-44(51)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h42-43,46-50,53-55H,3-41H2,1-2H3/t42?,43-,46-,47+,48-,49-/m1/s1
InChIKey
FAHRCNVVPPPSCC-OCRWFBIZSA-N
Compound name
[1-octadecanoyloxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

842.6847 Da
Monoisotopic Mass

16.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.691976 306.9
[M+Na]+ 865.673918 306.3
[M-H]- 841.677424 294.2
[M+NH4]+ 860.718523 307.4
[M+K]+ 881.647858 311.7
[M+H-H2O]+ 825.681960 305.9
[M+HCOO]- 887.682901 308.8
[M+CH3COO]- 901.698551 301.3
[M+Na-2H]- 863.659366 282.4
[M]+ 842.68415142 305.4
[M]- 842.68524858 305.4
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.