PubChemLite - Tolvaptan (C26H25ClN2O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1C(=O)NC2=CC(=C(C=C2)C(=O)N3CCCC(C4=C3C=CC(=C4)Cl)O)C

InChI

InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31)

InChIKey

GYHCTFXIZSNGJT-UHFFFAOYSA-N

Compound name

N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-3-methylphenyl]-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]+	449.16264	209.5
[M+Na]+	471.14458	222.4
[M+NH4]+	466.18918	215.6
[M+K]+	487.11852	215.2
[M-H]-	447.14808	214.9
[M+Na-2H]-	469.13003	215.9
[M]+	448.15481	213.2
[M]-	448.15591	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.16264

209.5

[M+Na]+

471.14458

222.4

[M+NH4]+

466.18918

215.6

[M+K]+

487.11852

215.2

[M-H]-

447.14808

214.9

[M+Na-2H]-

469.13003

215.9

[M]+

448.15481

213.2

[M]-

448.15591

213.2

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

Tolvaptan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe