PubChemLite - Brn 0634078 (C31H27ClN2O2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C3C4=C(C=CC(=C4)Cl)N=C(CN3CCC2=C1)C5=CC=C(C=C5)C6=CC=CC=C6)OC

InChI

InChI=1S/C31H27ClN2O2/c1-35-29-16-23-14-15-34-19-28(22-10-8-21(9-11-22)20-6-4-3-5-7-20)33-27-13-12-24(32)17-26(27)31(34)25(23)18-30(29)36-2/h3-13,16-18,31H,14-15,19H2,1-2H3

InChIKey

QWAGTWRYZAUENB-UHFFFAOYSA-N

Compound name

2-chloro-12,13-dimethoxy-6-(4-phenylphenyl)-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepine

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]+	495.18340	226.8
[M+Na]+	517.16534	235.9
[M-H]-	493.16884	236.2
[M+NH4]+	512.20994	234.4
[M+K]+	533.13928	231.2
[M+H-H2O]+	477.17338	214.7
[M+HCOO]-	539.17432	235.4
[M+CH3COO]-	553.18997	233.5
[M+Na-2H]-	515.15079	228.3
[M]+	494.17557	227.3
[M]-	494.17667	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.18340

226.8

[M+Na]+

517.16534

235.9

[M-H]-

493.16884

236.2

[M+NH4]+

512.20994

234.4

[M+K]+

533.13928

231.2

[M+H-H2O]+

477.17338

214.7

[M+HCOO]-

539.17432

235.4

[M+CH3COO]-

553.18997

233.5

[M+Na-2H]-

515.15079

228.3

[M]+

494.17557

227.3

[M]-

494.17667

227.3

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

Brn 0634078

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe