PubChemLite - Bms-214662 (C25H23N5O2S2)

Structural Information

Molecular Formula

SMILES

C1[C@H](N(CC2=C(N1CC3=CN=CN3)C=CC(=C2)C#N)S(=O)(=O)C4=CC=CS4)CC5=CC=CC=C5

InChI

InChI=1S/C25H23N5O2S2/c26-13-20-8-9-24-21(11-20)15-30(34(31,32)25-7-4-10-33-25)23(12-19-5-2-1-3-6-19)17-29(24)16-22-14-27-18-28-22/h1-11,14,18,23H,12,15-17H2,(H,27,28)/t23-/m1/s1

InChIKey

OLCWFLWEHWLBTO-HSZRJFAPSA-N

Compound name

(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-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]+	490.13658	212.2
[M+Na]+	512.11852	223.2
[M+NH4]+	507.16312	214.8
[M+K]+	528.09246	213.9
[M-H]-	488.12202	209.9
[M+Na-2H]-	510.10397	216.3
[M]+	489.12875	213.3
[M]-	489.12985	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.13658

212.2

[M+Na]+

512.11852

223.2

[M+NH4]+

507.16312

214.8

[M+K]+

528.09246

213.9

[M-H]-

488.12202

209.9

[M+Na-2H]-

510.10397

216.3

[M]+

489.12875

213.3

[M]-

489.12985

213.3

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

Bms-214662

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe