PubChemLite - Abt-639 (C20H20ClF2N3O3S)

Structural Information

Molecular Formula

SMILES

C1C[C@@H]2CN(CCN2C1)C(=O)C3=CC(=C(C=C3Cl)F)S(=O)(=O)NC4=CC=CC=C4F

InChI

InChI=1S/C20H20ClF2N3O3S/c21-15-11-17(23)19(30(28,29)24-18-6-2-1-5-16(18)22)10-14(15)20(27)26-9-8-25-7-3-4-13(25)12-26/h1-2,5-6,10-11,13,24H,3-4,7-9,12H2/t13-/m1/s1

InChIKey

AGPIHNZOZNKRGT-CYBMUJFWSA-N

Compound name

5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)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]+	456.09548	202.1
[M+Na]+	478.07742	209.7
[M-H]-	454.08092	207.2
[M+NH4]+	473.12202	211.9
[M+K]+	494.05136	202.4
[M+H-H2O]+	438.08546	192.4
[M+HCOO]-	500.08640	206.0
[M+CH3COO]-	514.10205	228.2
[M+Na-2H]-	476.06287	199.7
[M]+	455.08765	201.0
[M]-	455.08875	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.09548

202.1

[M+Na]+

478.07742

209.7

[M-H]-

454.08092

207.2

[M+NH4]+

473.12202

211.9

[M+K]+

494.05136

202.4

[M+H-H2O]+

438.08546

192.4

[M+HCOO]-

500.08640

206.0

[M+CH3COO]-

514.10205

228.2

[M+Na-2H]-

476.06287

199.7

[M]+

455.08765

201.0

[M]-

455.08875

201.0

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

Abt-639

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe