PubChemLite - Pavinetant (C26H25N3O3S)

Structural Information

Molecular Formula

SMILES

CC[C@@H](C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)NS(=O)(=O)C

InChI

InChI=1S/C26H25N3O3S/c1-3-21(18-12-6-4-7-13-18)28-26(30)23-20-16-10-11-17-22(20)27-24(19-14-8-5-9-15-19)25(23)29-33(2,31)32/h4-17,21,29H,3H2,1-2H3,(H,28,30)/t21-/m0/s1

InChIKey

QYTBBBAHNIWFOD-NRFANRHFSA-N

Compound name

3-(methanesulfonamido)-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide

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]+	460.16893	208.8
[M+Na]+	482.15087	213.6
[M-H]-	458.15437	217.1
[M+NH4]+	477.19547	215.7
[M+K]+	498.12481	207.1
[M+H-H2O]+	442.15891	198.1
[M+HCOO]-	504.15985	223.0
[M+CH3COO]-	518.17550	236.7
[M+Na-2H]-	480.13632	212.8
[M]+	459.16110	210.7
[M]-	459.16220	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.16893

208.8

[M+Na]+

482.15087

213.6

[M-H]-

458.15437

217.1

[M+NH4]+

477.19547

215.7

[M+K]+

498.12481

207.1

[M+H-H2O]+

442.15891

198.1

[M+HCOO]-

504.15985

223.0

[M+CH3COO]-

518.17550

236.7

[M+Na-2H]-

480.13632

212.8

[M]+

459.16110

210.7

[M]-

459.16220

210.7

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

Pavinetant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe