Mozavaptan (C27H29N3O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)N3CCCC(C4=CC=CC=C43)N(C)C

InChI

InChI=1S/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31)

InChIKey

WRNXUQJJCIZICJ-UHFFFAOYSA-N

Compound name

N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide

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]+	428.233256	206.9
[M+Na]+	450.215198	209.6
[M-H]-	426.218704	217.5
[M+NH4]+	445.259803	215.3
[M+K]+	466.189138	210.3
[M+H-H2O]+	410.223240	197.0
[M+HCOO]-	472.224181	224.5
[M+CH3COO]-	486.239831	214.4
[M+Na-2H]-	448.200646	206.7
[M]+	427.22543142	202.9
[M]-	427.22652858	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.233256

206.9

[M+Na]+

450.215198

209.6

[M-H]-

426.218704

217.5

[M+NH4]+

445.259803

215.3

[M+K]+

466.189138

210.3

[M+H-H2O]+

410.223240

197.0

[M+HCOO]-

472.224181

224.5

[M+CH3COO]-

486.239831

214.4

[M+Na-2H]-

448.200646

206.7

[M]+

427.22543142

202.9

[M]-

427.22652858

202.9

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

Mozavaptan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe