CID 169501848

2-hydroxy-2,2-diphenylacetic acid-glucuronide

Structural Information

Molecular Formula
C20H20O9
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O
InChI
InChI=1S/C20H20O9/c21-13-14(22)16(17(24)25)28-18(15(13)23)29-19(26)20(27,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-16,18,21-23,27H,(H,24,25)/t13-,14-,15+,16-,18-/m0/s1
InChIKey
FAEYIYPYCCRDEB-RPUYLAQPSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-2,2-diphenylacetyl)oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

404.11072 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.11800 187.7
[M+Na]+ 427.09994 190.1
[M-H]- 403.10344 191.1
[M+NH4]+ 422.14454 192.5
[M+K]+ 443.07388 189.5
[M+H-H2O]+ 387.10798 179.6
[M+HCOO]- 449.10892 196.9
[M+CH3COO]- 463.12457 211.7
[M+Na-2H]- 425.08539 188.0
[M]+ 404.11017 185.1
[M]- 404.11127 185.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.