PubChemLite - Nenocorilant (C26H21F4N7O3S)

Structural Information

Molecular Formula

SMILES

CN1N=CC(=N1)S(=O)(=O)N2CCC3=CC4=C(C[C@@]3(C2)C(=O)C5=NC=CC(=C5)C(F)(F)F)C=NN4C6=CC=C(C=C6)F

InChI

InChI=1S/C26H21F4N7O3S/c1-35-32-14-23(34-35)41(39,40)36-9-7-17-11-22-16(13-33-37(22)20-4-2-19(27)3-5-20)12-25(17,15-36)24(38)21-10-18(6-8-31-21)26(28,29)30/h2-6,8,10-11,13-14H,7,9,12,15H2,1H3/t25-/m0/s1

InChIKey

PZIQQHVUAHTSJN-VWLOTQADSA-N

Compound name

[(4aR)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone

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]+	588.14358	234.3
[M+Na]+	610.12552	245.4
[M-H]-	586.12902	237.1
[M+NH4]+	605.17012	235.8
[M+K]+	626.09946	236.9
[M+H-H2O]+	570.13356	220.6
[M+HCOO]-	632.13450	234.4
[M+CH3COO]-	646.15015	238.6
[M+Na-2H]-	608.11097	232.8
[M]+	587.13575	234.3
[M]-	587.13685	234.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.14358

234.3

[M+Na]+

610.12552

245.4

[M-H]-

586.12902

237.1

[M+NH4]+

605.17012

235.8

[M+K]+

626.09946

236.9

[M+H-H2O]+

570.13356

220.6

[M+HCOO]-

632.13450

234.4

[M+CH3COO]-

646.15015

238.6

[M+Na-2H]-

608.11097

232.8

[M]+

587.13575

234.3

[M]-

587.13685

234.3

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

Nenocorilant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe