CID 115145

Benzoyl glucuronide

Structural Information

Molecular Formula
C13H14O8
SMILES
C1=CC=C(C=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C13H14O8/c14-7-8(15)10(11(17)18)20-13(9(7)16)21-12(19)6-4-2-1-3-5-6/h1-5,7-10,13-16H,(H,17,18)/t7-,8-,9+,10-,13-/m0/s1
InChIKey
NLOPFVNXNMEEDI-UNLLLRGISA-N
Compound name
(2S,3S,4S,5R,6S)-6-benzoyloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

11
Patents

298.06888 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.07616 161.4
[M+Na]+ 321.05810 166.4
[M-H]- 297.06160 163.5
[M+NH4]+ 316.10270 172.0
[M+K]+ 337.03204 166.1
[M+H-H2O]+ 281.06614 154.7
[M+HCOO]- 343.06708 174.7
[M+CH3COO]- 357.08273 193.2
[M+Na-2H]- 319.04355 161.5
[M]+ 298.06833 159.7
[M]- 298.06943 159.7
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

patents stripe