CID 53481014

2,8-dihydroxyquinoline-beta-d-glucuronide

Structural Information

Molecular Formula
C15H15NO8
SMILES
C1=CC2=C(C(=C1)O)N=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C15H15NO8/c17-7-3-1-2-6-4-5-8(16-9(6)7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-5,10-13,15,17-20H,(H,21,22)/t10-,11-,12+,13-,15+/m0/s1
InChIKey
YQBCNQXCTHWJOK-DKBOKBLXSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(8-hydroxyquinolin-2-yl)oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

337.07977 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.08705 172.1
[M+Na]+ 360.06899 178.5
[M-H]- 336.07249 172.9
[M+NH4]+ 355.11359 180.4
[M+K]+ 376.04293 176.8
[M+H-H2O]+ 320.07703 164.4
[M+HCOO]- 382.07797 182.1
[M+CH3COO]- 396.09362 201.5
[M+Na-2H]- 358.05444 173.7
[M]+ 337.07922 171.0
[M]- 337.08032 171.0
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