CID 2733785

Indoxyl glucuronide

Structural Information

Molecular Formula
C14H15NO7
SMILES
C1=CC=C2C(=C1)C(=CN2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C14H15NO7/c16-9-10(17)12(13(19)20)22-14(11(9)18)21-8-5-15-7-4-2-1-3-6(7)8/h1-5,9-12,14-18H,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1
InChIKey
KUYNOZVWCFXSNE-BYNIDDHOSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1H-indol-3-yloxy)oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

14
References

201
Patents

309.08484 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.09212 164.6
[M+Na]+ 332.07406 171.6
[M-H]- 308.07756 165.8
[M+NH4]+ 327.11866 176.0
[M+K]+ 348.04800 169.0
[M+H-H2O]+ 292.08210 158.4
[M+HCOO]- 354.08304 177.1
[M+CH3COO]- 368.09869 193.7
[M+Na-2H]- 330.05951 165.7
[M]+ 309.08429 163.4
[M]- 309.08539 163.4
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