PubChemLite - Cort-108297 (C26H25F4N3O3S)

Structural Information

Molecular Formula

SMILES

CCOC[C@]12CC3=C(C=C1CCN(C2)S(=O)(=O)C4=CC=C(C=C4)C(F)(F)F)N(N=C3)C5=CC=C(C=C5)F

InChI

InChI=1S/C26H25F4N3O3S/c1-2-36-17-25-14-18-15-31-33(22-7-5-21(27)6-8-22)24(18)13-20(25)11-12-32(16-25)37(34,35)23-9-3-19(4-10-23)26(28,29)30/h3-10,13,15H,2,11-12,14,16-17H2,1H3/t25-/m1/s1

InChIKey

SLKURXRZHJOZOD-RUZDIDTESA-N

Compound name

(4aR)-4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinoline

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]+	536.16258	228.0
[M+Na]+	558.14452	236.6
[M-H]-	534.14802	229.8
[M+NH4]+	553.18912	235.1
[M+K]+	574.11846	228.7
[M+H-H2O]+	518.15256	214.2
[M+HCOO]-	580.15350	230.1
[M+CH3COO]-	594.16915	232.9
[M+Na-2H]-	556.12997	228.0
[M]+	535.15475	226.6
[M]-	535.15585	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.16258

228.0

[M+Na]+

558.14452

236.6

[M-H]-

534.14802

229.8

[M+NH4]+

553.18912

235.1

[M+K]+

574.11846

228.7

[M+H-H2O]+

518.15256

214.2

[M+HCOO]-

580.15350

230.1

[M+CH3COO]-

594.16915

232.9

[M+Na-2H]-

556.12997

228.0

[M]+

535.15475

226.6

[M]-

535.15585

226.6

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

Cort-108297

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe