CID 196513

6-hydroxy-5-methoxyindole glucuronide

Structural Information

Molecular Formula
C15H17NO8
SMILES
COC1=C(C=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/C15H17NO8/c1-22-8-4-6-2-3-16-7(6)5-9(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
NECCHCPFFUXUOB-DKBOKBLXSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(5-methoxy-1H-indol-6-yl)oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

339.09543 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.10271 171.5
[M+Na]+ 362.08465 178.6
[M-H]- 338.08815 172.8
[M+NH4]+ 357.12925 181.8
[M+K]+ 378.05859 176.6
[M+H-H2O]+ 322.09269 165.1
[M+HCOO]- 384.09363 183.7
[M+CH3COO]- 398.10928 200.6
[M+Na-2H]- 360.07010 171.7
[M]+ 339.09488 172.5
[M]- 339.09598 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