CID 196512

5-hydroxy-6-methoxyindole glucuronide

Structural Information

Molecular Formula
C15H17NO8
SMILES
COC1=C(C=C2C=CNC2=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C15H17NO8/c1-22-8-5-7-6(2-3-16-7)4-9(8)23-15-12(19)10(17)11(18)13(24-15)14(20)21/h2-5,10-13,15-19H,1H3,(H,20,21)/t10-,11-,12+,13-,15+/m0/s1
InChIKey
MLRMPLSCFCMXGJ-DKBOKBLXSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(6-methoxy-1H-indol-5-yl)oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

339.09543 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.102706 171.5
[M+Na]+ 362.084648 178.6
[M-H]- 338.088154 172.8
[M+NH4]+ 357.129253 181.8
[M+K]+ 378.058588 176.6
[M+H-H2O]+ 322.092690 165.1
[M+HCOO]- 384.093631 183.7
[M+CH3COO]- 398.109281 200.6
[M+Na-2H]- 360.070096 171.7
[M]+ 339.09488142 172.5
[M]- 339.09597858 172.5
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