PubChemLite - Chembl332826 (C25H19Cl2N3O2)

Structural Information

Molecular Formula

SMILES

CN1C2=CC=CC=C2C(=N[C@H](C1=O)NC(=O)/C=C/C3=C(C=C(C=C3)Cl)Cl)C4=CC=CC=C4

InChI

InChI=1S/C25H19Cl2N3O2/c1-30-21-10-6-5-9-19(21)23(17-7-3-2-4-8-17)29-24(25(30)32)28-22(31)14-12-16-11-13-18(26)15-20(16)27/h2-15,24H,1H3,(H,28,31)/b14-12+/t24-/m1/s1

InChIKey

BYULDQRRUINTAA-SWDTZWKESA-N

Compound name

(E)-3-(2,4-dichlorophenyl)-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]prop-2-enamide

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]+	464.09270	211.1
[M+Na]+	486.07464	221.2
[M-H]-	462.07814	218.9
[M+NH4]+	481.11924	218.9
[M+K]+	502.04858	217.5
[M+H-H2O]+	446.08268	200.1
[M+HCOO]-	508.08362	220.2
[M+CH3COO]-	522.09927	219.0
[M+Na-2H]-	484.06009	211.5
[M]+	463.08487	212.0
[M]-	463.08597	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.09270

211.1

[M+Na]+

486.07464

221.2

[M-H]-

462.07814

218.9

[M+NH4]+

481.11924

218.9

[M+K]+

502.04858

217.5

[M+H-H2O]+

446.08268

200.1

[M+HCOO]-

508.08362

220.2

[M+CH3COO]-

522.09927

219.0

[M+Na-2H]-

484.06009

211.5

[M]+

463.08487

212.0

[M]-

463.08597

212.0

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

Chembl332826

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe