PubChemLite - Nsc636782 (C33H21BrN2O2)

Structural Information

Molecular Formula

SMILES

C1C(NC2=C(C3=C(C=C2)C(=O)C4=CC=CC=C4C3=O)N=C1C5=CC=C(C=C5)Br)C6=CC=CC7=CC=CC=C76

InChI

InChI=1S/C33H21BrN2O2/c34-21-14-12-20(13-15-21)28-18-29(23-11-5-7-19-6-1-2-8-22(19)23)35-27-17-16-26-30(31(27)36-28)33(38)25-10-4-3-9-24(25)32(26)37/h1-17,29,35H,18H2

InChIKey

ZHDOJHOAODTAQY-UHFFFAOYSA-N

Compound name

2-(4-bromophenyl)-4-naphthalen-1-yl-4,5-dihydro-3H-naphtho[3,2-g][1,5]benzodiazepine-8,13-dione

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]+	557.08588	237.8
[M+Na]+	579.06782	247.3
[M-H]-	555.07132	249.0
[M+NH4]+	574.11242	245.6
[M+K]+	595.04176	237.2
[M+H-H2O]+	539.07586	233.6
[M+HCOO]-	601.07680	246.2
[M+CH3COO]-	615.09245	244.5
[M+Na-2H]-	577.05327	239.9
[M]+	556.07805	249.5
[M]-	556.07915	249.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.08588

237.8

[M+Na]+

579.06782

247.3

[M-H]-

555.07132

249.0

[M+NH4]+

574.11242

245.6

[M+K]+

595.04176

237.2

[M+H-H2O]+

539.07586

233.6

[M+HCOO]-

601.07680

246.2

[M+CH3COO]-

615.09245

244.5

[M+Na-2H]-

577.05327

239.9

[M]+

556.07805

249.5

[M]-

556.07915

249.5

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

Nsc636782

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe