CID 6479123

Docosanoic acid, 3-(b-d-glucopyranosyloxy)-2-[[(9z)-1-oxo-9-octadecenyl]oxy]propyl ester

Structural Information

Molecular Formula
C49H92O10
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C49H92O10/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(51)56-40-42(41-57-49-48(55)47(54)46(53)43(39-50)59-49)58-45(52)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h18,23,42-43,46-50,53-55H,3-17,19-22,24-41H2,1-2H3/b23-18-/t42?,43-,46-,47+,48-,49-/m1/s1
InChIKey
BZDPCRPSJHPNQZ-YVSXIMTRSA-N
Compound name
[2-[(Z)-octadec-9-enoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

840.66907 Da
Monoisotopic Mass

15.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.67635 304.3
[M+Na]+ 863.65829 304.3
[M-H]- 839.66179 292.4
[M+NH4]+ 858.70289 305.1
[M+K]+ 879.63223 309.2
[M+H-H2O]+ 823.66633 303.3
[M+HCOO]- 885.66727 307.1
[M+CH3COO]- 899.68292 300.5
[M+Na-2H]- 861.64374 280.4
[M]+ 840.66852 302.6
[M]- 840.66962 302.6
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.