PubChemLite - Compound e (benzodiazepine) (C27H24F2N4O3)

Structural Information

Molecular Formula

SMILES

CC(C(=O)NC1C(=O)N(C2=CC=CC=C2C(=N1)C3=CC=CC=C3)C)NC(=O)CC4=CC(=CC(=C4)F)F

InChI

InChI=1S/C27H24F2N4O3/c1-16(30-23(34)14-17-12-19(28)15-20(29)13-17)26(35)32-25-27(36)33(2)22-11-7-6-10-21(22)24(31-25)18-8-4-3-5-9-18/h3-13,15-16,25H,14H2,1-2H3,(H,30,34)(H,32,35)

InChIKey

JNGZXGGOCLZBFB-UHFFFAOYSA-N

Compound name

2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide

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]+	491.18892	217.4
[M+Na]+	513.17086	222.6
[M-H]-	489.17436	224.1
[M+NH4]+	508.21546	221.8
[M+K]+	529.14480	222.3
[M+H-H2O]+	473.17890	204.7
[M+HCOO]-	535.17984	232.0
[M+CH3COO]-	549.19549	245.8
[M+Na-2H]-	511.15631	215.9
[M]+	490.18109	213.2
[M]-	490.18219	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.18892

217.4

[M+Na]+

513.17086

222.6

[M-H]-

489.17436

224.1

[M+NH4]+

508.21546

221.8

[M+K]+

529.14480

222.3

[M+H-H2O]+

473.17890

204.7

[M+HCOO]-

535.17984

232.0

[M+CH3COO]-

549.19549

245.8

[M+Na-2H]-

511.15631

215.9

[M]+

490.18109

213.2

[M]-

490.18219

213.2

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

Compound e (benzodiazepine)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe