Nupafant (C23H32N4O3S)

Structural Information

Molecular Formula

SMILES

CCOC[C@H](CC(C)C)N(C)S(=O)(=O)C1=CC=C(C=C1)CN2C(=NC3=C2C=CN=C3)C

InChI

InChI=1S/C23H32N4O3S/c1-6-30-16-20(13-17(2)3)26(5)31(28,29)21-9-7-19(8-10-21)15-27-18(4)25-22-14-24-12-11-23(22)27/h7-12,14,17,20H,6,13,15-16H2,1-5H3/t20-/m0/s1

InChIKey

GFUNPHNHBVCVHW-FQEVSTJZSA-N

Compound name

N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-N-methyl-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide

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]+	445.22678	209.4
[M+Na]+	467.20872	216.1
[M-H]-	443.21222	214.7
[M+NH4]+	462.25332	218.3
[M+K]+	483.18266	212.0
[M+H-H2O]+	427.21676	199.8
[M+HCOO]-	489.21770	222.5
[M+CH3COO]-	503.23335	235.6
[M+Na-2H]-	465.19417	208.8
[M]+	444.21895	219.1
[M]-	444.22005	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.22678

209.4

[M+Na]+

467.20872

216.1

[M-H]-

443.21222

214.7

[M+NH4]+

462.25332

218.3

[M+K]+

483.18266

212.0

[M+H-H2O]+

427.21676

199.8

[M+HCOO]-

489.21770

222.5

[M+CH3COO]-

503.23335

235.6

[M+Na-2H]-

465.19417

208.8

[M]+

444.21895

219.1

[M]-

444.22005

219.1

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

Nupafant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe