CID 53481645

3-indole carboxylic acid glucuronide

Structural Information

Molecular Formula
C15H15NO8
SMILES
C1=CC=C2C(=C1)C(=CN2)C(=O)O[C@H]3[C@@H]([C@H]([C@@H](C(O3)C(=O)O)O)O)O
InChI
InChI=1S/C15H15NO8/c17-9-10(18)12(13(20)21)23-15(11(9)19)24-14(22)7-5-16-8-4-2-1-3-6(7)8/h1-5,9-12,15-19H,(H,20,21)/t9-,10-,11+,12?,15-/m0/s1
InChIKey
BDNWJTRKUBXAGH-DOVARBIBSA-N
Compound name
(3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1H-indole-3-carbonyloxy)oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

337.07977 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.08705 172.9
[M+Na]+ 360.06899 181.3
[M+NH4]+ 355.11359 176.0
[M+K]+ 376.04293 182.6
[M-H]- 336.07249 172.1
[M+Na-2H]- 358.05444 172.4
[M]+ 337.07922 173.2
[M]- 337.08032 173.2
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

patents stripe