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]+ 843.69198 306.9
[M+Na]+ 865.67392 306.3
[M-H]- 841.67742 294.2
[M+NH4]+ 860.71852 307.4
[M+K]+ 881.64786 311.7
[M+H-H2O]+ 825.68196 305.9
[M+HCOO]- 887.68290 308.8
[M+CH3COO]- 901.69855 301.3
[M+Na-2H]- 863.65937 282.4
[M]+ 842.68415 305.4
[M]- 842.68525 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.