PubChemLite - Exicorilant (C26H23F4N7O3S)

Structural Information

Molecular Formula

SMILES

CN1N=CC(=N1)S(=O)(=O)N2CC[C@H]3CC4=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/C26H23F4N7O3S/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/h2-6,8,10,13-14,17H,7,9,11-12,15H2,1H3/t17-,25-/m0/s1

InChIKey

HWJYJKAURRIWJM-GKVSMKOHSA-N

Compound name

[(4aR,8aS)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[3,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)pyridin-2-yl]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]+	590.15918	215.6
[M+Na]+	612.14112	223.4
[M+NH4]+	607.18572	217.2
[M+K]+	628.11506	220.5
[M-H]-	588.14462	212.4
[M+Na-2H]-	610.12657	219.9
[M]+	589.15135	215.8
[M]-	589.15245	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.15918

215.6

[M+Na]+

612.14112

223.4

[M+NH4]+

607.18572

217.2

[M+K]+

628.11506

220.5

[M-H]-

588.14462

212.4

[M+Na-2H]-

610.12657

219.9

[M]+

589.15135

215.8

[M]-

589.15245

215.8

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

Exicorilant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe