PubChemLite - 3-[(1-benzyl-1h-1,2,3,4-tetrazol-5-yl)(1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-6,8-dimethyl-1,2-dihydroquinolin-2-one hydrochloride (C29H28N6O)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C2C(=C1)C=C(C(=O)N2)C(C3=NN=NN3CC4=CC=CC=C4)N5CCC6=CC=CC=C6C5)C

InChI

InChI=1S/C29H28N6O/c1-19-14-20(2)26-24(15-19)16-25(29(36)30-26)27(34-13-12-22-10-6-7-11-23(22)18-34)28-31-32-33-35(28)17-21-8-4-3-5-9-21/h3-11,14-16,27H,12-13,17-18H2,1-2H3,(H,30,36)

InChIKey

VMGRQNKZRUJDBW-UHFFFAOYSA-N

Compound name

3-[(1-benzyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one

Related CIDs

2D Structure

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]+	477.23973	221.3
[M+Na]+	499.22167	229.2
[M-H]-	475.22517	226.7
[M+NH4]+	494.26627	222.7
[M+K]+	515.19561	217.9
[M+H-H2O]+	459.22971	205.9
[M+HCOO]-	521.23065	230.3
[M+CH3COO]-	535.24630	226.2
[M+Na-2H]-	497.20712	221.1
[M]+	476.23190	219.7
[M]-	476.23300	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.23973

221.3

[M+Na]+

499.22167

229.2

[M-H]-

475.22517

226.7

[M+NH4]+

494.26627

222.7

[M+K]+

515.19561

217.9

[M+H-H2O]+

459.22971

205.9

[M+HCOO]-

521.23065

230.3

[M+CH3COO]-

535.24630

226.2

[M+Na-2H]-

497.20712

221.1

[M]+

476.23190

219.7

[M]-

476.23300

219.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3-[(1-benzyl-1h-1,2,3,4-tetrazol-5-yl)(1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-6,8-dimethyl-1,2-dihydroquinolin-2-one hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe