CID 101632080

6-hydroxytropisetron

Structural Information

Molecular Formula

C₁₇H₂₀N₂O₃

SMILES

CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CNC4=C3C=CC(=C4)O

InChI

InChI=1S/C17H20N2O3/c1-19-10-2-3-11(19)7-13(6-10)22-17(21)15-9-18-16-8-12(20)4-5-14(15)16/h4-5,8-11,13,18,20H,2-3,6-7H2,1H3/t10-,11+,13?

InChIKey

DXYYGLSZCCPMDV-QYJAPNMZSA-N

Compound name

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 6-hydroxy-1H-indole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 300.1474 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	301.154676	169.6
[M+Na]+	323.136618	177.0
[M-H]-	299.140124	171.9
[M+NH4]+	318.181223	187.1
[M+K]+	339.110558	171.9
[M+H-H2O]+	283.144660	163.0
[M+HCOO]-	345.145601	183.7
[M+CH3COO]-	359.161251	179.7
[M+Na-2H]-	321.122066	169.6
[M]+	300.14685142	168.6
[M]-	300.14794858	168.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.