CID 169502208

Labetalol theoretical metabolite (ix)

Structural Information

Molecular Formula
C19H20N2O3
SMILES
CC(CCC1=CC=CC=C1)N2C=CC3=CC(=C(C(=C32)C(=O)N)O)O
InChI
InChI=1S/C19H20N2O3/c1-12(7-8-13-5-3-2-4-6-13)21-10-9-14-11-15(22)18(23)16(17(14)21)19(20)24/h2-6,9-12,22-23H,7-8H2,1H3,(H2,20,24)
InChIKey
WWBWOGFNTXCMAD-UHFFFAOYSA-N
Compound name
5,6-dihydroxy-1-(4-phenylbutan-2-yl)indole-7-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

324.1474 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.154676 176.7
[M+Na]+ 347.136618 184.5
[M-H]- 323.140124 180.9
[M+NH4]+ 342.181223 190.6
[M+K]+ 363.110558 179.1
[M+H-H2O]+ 307.144660 169.0
[M+HCOO]- 369.145601 196.1
[M+CH3COO]- 383.161251 208.5
[M+Na-2H]- 345.122066 177.0
[M]+ 324.14685142 177.6
[M]- 324.14794858 177.6
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

No patent data available for this compound.