PubChemLite - 5-chloro-thiophene-2-carboxylic acid ((3s,4s)-1-{[2-fluoro-4-(2-oxo-2h-pyridin-1-yl)-phenylcarbamoyl]-methyl}-4-hydroxy-pyrrolidin-3-yl)-amide (C22H20ClFN4O4S)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](CN1CC(=O)NC2=C(C=C(C=C2)N3C=CC=CC3=O)F)O)NC(=O)C4=CC=C(S4)Cl

InChI

InChI=1S/C22H20ClFN4O4S/c23-19-7-6-18(33-19)22(32)26-16-10-27(11-17(16)29)12-20(30)25-15-5-4-13(9-14(15)24)28-8-2-1-3-21(28)31/h1-9,16-17,29H,10-12H2,(H,25,30)(H,26,32)/t16-,17-/m0/s1

InChIKey

ARAVOODWJJJNBY-IRXDYDNUSA-N

Compound name

5-chloro-N-[(3S,4S)-1-[2-[2-fluoro-4-(2-oxopyridin-1-yl)anilino]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]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]+	491.09505	211.0
[M+Na]+	513.07699	217.9
[M-H]-	489.08049	220.1
[M+NH4]+	508.12159	219.2
[M+K]+	529.05093	211.1
[M+H-H2O]+	473.08503	202.1
[M+HCOO]-	535.08597	221.0
[M+CH3COO]-	549.10162	218.7
[M+Na-2H]-	511.06244	205.0
[M]+	490.08722	213.3
[M]-	490.08832	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.09505

211.0

[M+Na]+

513.07699

217.9

[M-H]-

489.08049

220.1

[M+NH4]+

508.12159

219.2

[M+K]+

529.05093

211.1

[M+H-H2O]+

473.08503

202.1

[M+HCOO]-

535.08597

221.0

[M+CH3COO]-

549.10162

218.7

[M+Na-2H]-

511.06244

205.0

[M]+

490.08722

213.3

[M]-

490.08832

213.3

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

5-chloro-thiophene-2-carboxylic acid ((3s,4s)-1-{[2-fluoro-4-(2-oxo-2h-pyridin-1-yl)-phenylcarbamoyl]-methyl}-4-hydroxy-pyrrolidin-3-yl)-amide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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