CID 511865

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

Structural Information

Molecular Formula
C53H102O10
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C53H102O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(55)60-44-46(45-61-53-52(59)51(58)50(57)47(43-54)63-53)62-49(56)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h46-47,50-54,57-59H,3-45H2,1-2H3/t46?,47-,50-,51+,52-,53-/m1/s1
InChIKey
SLMUZMTWRUVFLM-PQUHKJBHSA-N
Compound name
[2-docosanoyloxy-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

898.7473 Da
Monoisotopic Mass

18.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.75458 319.2
[M+Na]+ 921.73652 318.0
[M-H]- 897.74002 305.1
[M+NH4]+ 916.78112 319.7
[M+K]+ 937.71046 325.0
[M+H-H2O]+ 881.74456 317.8
[M+HCOO]- 943.74550 319.6
[M+CH3COO]- 957.76115 311.3
[M+Na-2H]- 919.72197 293.3
[M]+ 898.74675 318.2
[M]- 898.74785 318.2
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.