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]+ 325.15468 176.7
[M+Na]+ 347.13662 184.5
[M-H]- 323.14012 180.9
[M+NH4]+ 342.18122 190.6
[M+K]+ 363.11056 179.1
[M+H-H2O]+ 307.14466 169.0
[M+HCOO]- 369.14560 196.1
[M+CH3COO]- 383.16125 208.5
[M+Na-2H]- 345.12207 177.0
[M]+ 324.14685 177.6
[M]- 324.14795 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.