PubChemLite - Vtp-43742 (C27H35F3N4O3S)

Structural Information

Molecular Formula

SMILES

CCS(=O)(=O)C1=CN=C(C=C1)CNC(=O)C2=CC3=C([C@H](N(C3)CC4CCC(CC4)C(F)(F)F)C(C)C)N=C2

InChI

InChI=1S/C27H35F3N4O3S/c1-4-38(36,37)23-10-9-22(31-14-23)13-33-26(35)19-11-20-16-34(25(17(2)3)24(20)32-12-19)15-18-5-7-21(8-6-18)27(28,29)30/h9-12,14,17-18,21,25H,4-8,13,15-16H2,1-3H3,(H,33,35)/t18?,21?,25-/m1/s1

InChIKey

XUYMIRYNRKXKOR-JBWFSBJDSA-N

Compound name

(7R)-N-[(5-ethylsulfonylpyridin-2-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-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]+	553.24548	231.4
[M+Na]+	575.22742	234.9
[M-H]-	551.23092	232.8
[M+NH4]+	570.27202	234.7
[M+K]+	591.20136	228.3
[M+H-H2O]+	535.23546	219.4
[M+HCOO]-	597.23640	232.5
[M+CH3COO]-	611.25205	250.7
[M+Na-2H]-	573.21287	226.5
[M]+	552.23765	228.4
[M]-	552.23875	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.24548

231.4

[M+Na]+

575.22742

234.9

[M-H]-

551.23092

232.8

[M+NH4]+

570.27202

234.7

[M+K]+

591.20136

228.3

[M+H-H2O]+

535.23546

219.4

[M+HCOO]-

597.23640

232.5

[M+CH3COO]-

611.25205

250.7

[M+Na-2H]-

573.21287

226.5

[M]+

552.23765

228.4

[M]-

552.23875

228.4

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

Vtp-43742

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe