11-[4-(dimethylamino)phenyl]-3-(4-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1h-dibenzo[b,e][1,4]diazepin-1-one (C28H29N3O2)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=C(C=C1)C2C3=C(CC(CC3=O)C4=CC=C(C=C4)OC)NC5=CC=CC=C5N2

InChI

InChI=1S/C28H29N3O2/c1-31(2)21-12-8-19(9-13-21)28-27-25(29-23-6-4-5-7-24(23)30-28)16-20(17-26(27)32)18-10-14-22(33-3)15-11-18/h4-15,20,28-30H,16-17H2,1-3H3

InChIKey

LYLCHAAMYDNCQX-UHFFFAOYSA-N

Compound name

6-[4-(dimethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[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]+	440.233256	212.3
[M+Na]+	462.215198	217.0
[M-H]-	438.218704	220.1
[M+NH4]+	457.259803	219.2
[M+K]+	478.189138	214.3
[M+H-H2O]+	422.223240	201.6
[M+HCOO]-	484.224181	224.3
[M+CH3COO]-	498.239831	218.5
[M+Na-2H]-	460.200646	212.8
[M]+	439.22543142	206.3
[M]-	439.22652858	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.233256

212.3

[M+Na]+

462.215198

217.0

[M-H]-

438.218704

220.1

[M+NH4]+

457.259803

219.2

[M+K]+

478.189138

214.3

[M+H-H2O]+

422.223240

201.6

[M+HCOO]-

484.224181

224.3

[M+CH3COO]-

498.239831

218.5

[M+Na-2H]-

460.200646

212.8

[M]+

439.22543142

206.3

[M]-

439.22652858

206.3

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

11-[4-(dimethylamino)phenyl]-3-(4-methoxyphenyl)-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