PubChemLite - (11r)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1h-dibenzo[b,e][1,4]diazepin-1-one (C23H22Cl2N2O3)

Structural Information

Molecular Formula

SMILES

CC(=O)N1[C@H](C2=C(CC(CC2=O)(C)C)NC3=C1C=CC=C3O)C4=C(C=C(C=C4)Cl)Cl

InChI

InChI=1S/C23H22Cl2N2O3/c1-12(28)27-17-5-4-6-18(29)21(17)26-16-10-23(2,3)11-19(30)20(16)22(27)14-8-7-13(24)9-15(14)25/h4-9,22,26,29H,10-11H2,1-3H3/t22-/m0/s1

InChIKey

JJTPPGUNMJMPLY-QFIPXVFZSA-N

Compound name

(6R)-5-acetyl-6-(2,4-dichlorophenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

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]+	445.10802	200.5
[M+Na]+	467.08996	211.8
[M-H]-	443.09346	204.5
[M+NH4]+	462.13456	211.7
[M+K]+	483.06390	208.3
[M+H-H2O]+	427.09800	192.3
[M+HCOO]-	489.09894	202.6
[M+CH3COO]-	503.11459	208.4
[M+Na-2H]-	465.07541	199.8
[M]+	444.10019	199.7
[M]-	444.10129	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.10802

200.5

[M+Na]+

467.08996

211.8

[M-H]-

443.09346

204.5

[M+NH4]+

462.13456

211.7

[M+K]+

483.06390

208.3

[M+H-H2O]+

427.09800

192.3

[M+HCOO]-

489.09894

202.6

[M+CH3COO]-

503.11459

208.4

[M+Na-2H]-

465.07541

199.8

[M]+

444.10019

199.7

[M]-

444.10129

199.7

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

(11r)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1h-dibenzo[b,e][1,4]diazepin-1-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe