PubChemLite - 87896-40-0 (C33H28N6O)

Structural Information

Molecular Formula

SMILES

C1C(NC2=C(C=C(C=C2)C(=O)C3=CC4=C(C=C3)NC(CC(N4)C5=CC=CC=C5)C#N)NC1C6=CC=CC=C6)C#N

InChI

InChI=1S/C33H28N6O/c34-19-25-17-29(21-7-3-1-4-8-21)38-31-15-23(11-13-27(31)36-25)33(40)24-12-14-28-32(16-24)39-30(18-26(20-35)37-28)22-9-5-2-6-10-22/h1-16,25-26,29-30,36-39H,17-18H2

InChIKey

DLDMTAZQYNDEHN-UHFFFAOYSA-N

Compound name

7-(2-cyano-4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-carbonyl)-4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbonitrile

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]+	525.23978	220.2
[M+Na]+	547.22172	228.1
[M-H]-	523.22522	220.9
[M+NH4]+	542.26632	219.4
[M+K]+	563.19566	218.9
[M+H-H2O]+	507.22976	204.0
[M+HCOO]-	569.23070	219.1
[M+CH3COO]-	583.24635	219.2
[M+Na-2H]-	545.20717	215.9
[M]+	524.23195	204.9
[M]-	524.23305	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.23978

220.2

[M+Na]+

547.22172

228.1

[M-H]-

523.22522

220.9

[M+NH4]+

542.26632

219.4

[M+K]+

563.19566

218.9

[M+H-H2O]+

507.22976

204.0

[M+HCOO]-

569.23070

219.1

[M+CH3COO]-

583.24635

219.2

[M+Na-2H]-

545.20717

215.9

[M]+

524.23195

204.9

[M]-

524.23305

204.9

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

87896-40-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe