PubChemLite - 5-chloro-n-((1r,2s)-2-(4-(2-oxopyridin-1(2h)-yl)benzamido) cyclopentyl)thiophene-2-carboxamide (C22H20ClN3O3S)

Structural Information

Molecular Formula

SMILES

C1C[C@@H]([C@@H](C1)NC(=O)C2=CC=C(S2)Cl)NC(=O)C3=CC=C(C=C3)N4C=CC=CC4=O

InChI

InChI=1S/C22H20ClN3O3S/c23-19-12-11-18(30-19)22(29)25-17-5-3-4-16(17)24-21(28)14-7-9-15(10-8-14)26-13-2-1-6-20(26)27/h1-2,6-13,16-17H,3-5H2,(H,24,28)(H,25,29)/t16-,17+/m0/s1

InChIKey

QCPYHSAHOYXXQK-DLBZAZTESA-N

Compound name

5-chloro-N-[(1R,2S)-2-[[4-(2-oxopyridin-1-yl)benzoyl]amino]cyclopentyl]thiophene-2-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]+	442.09868	204.7
[M+Na]+	464.08062	211.1
[M-H]-	440.08412	217.0
[M+NH4]+	459.12522	216.7
[M+K]+	480.05456	204.6
[M+H-H2O]+	424.08866	196.8
[M+HCOO]-	486.08960	218.4
[M+CH3COO]-	500.10525	213.8
[M+Na-2H]-	462.06607	200.1
[M]+	441.09085	207.0
[M]-	441.09195	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.09868

204.7

[M+Na]+

464.08062

211.1

[M-H]-

440.08412

217.0

[M+NH4]+

459.12522

216.7

[M+K]+

480.05456

204.6

[M+H-H2O]+

424.08866

196.8

[M+HCOO]-

486.08960

218.4

[M+CH3COO]-

500.10525

213.8

[M+Na-2H]-

462.06607

200.1

[M]+

441.09085

207.0

[M]-

441.09195

207.0

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

5-chloro-n-((1r,2s)-2-(4-(2-oxopyridin-1(2h)-yl)benzamido) cyclopentyl)thiophene-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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