Tulopafant [inn] (C25H19N3O2S)

Structural Information

Molecular Formula

SMILES

C1C2=C(C=CN2[C@H](S1)C3=CN=CC=C3)C(=O)NC4=CC=CC(=C4)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C25H19N3O2S/c29-23(17-6-2-1-3-7-17)18-8-4-10-20(14-18)27-24(30)21-11-13-28-22(21)16-31-25(28)19-9-5-12-26-15-19/h1-15,25H,16H2,(H,27,30)/t25-/m1/s1

InChIKey

PQQFNXGONTVQLM-RUZDIDTESA-N

Compound name

(3R)-N-(3-benzoylphenyl)-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-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]+	426.127076	200.4
[M+Na]+	448.109018	207.2
[M-H]-	424.112524	212.2
[M+NH4]+	443.153623	211.7
[M+K]+	464.082958	200.7
[M+H-H2O]+	408.117060	191.3
[M+HCOO]-	470.118001	216.3
[M+CH3COO]-	484.133651	209.5
[M+Na-2H]-	446.094466	198.2
[M]+	425.11925142	201.7
[M]-	425.12034858	201.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.127076

200.4

[M+Na]+

448.109018

207.2

[M-H]-

424.112524

212.2

[M+NH4]+

443.153623

211.7

[M+K]+

464.082958

200.7

[M+H-H2O]+

408.117060

191.3

[M+HCOO]-

470.118001

216.3

[M+CH3COO]-

484.133651

209.5

[M+Na-2H]-

446.094466

198.2

[M]+

425.11925142

201.7

[M]-

425.12034858

201.7

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

Tulopafant [inn]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe