PubChemLite - 5-chloro-n-[(3r)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2h)-yl)phenyl]amino}-2-oxoethyl)pyrrolidin-3-yl]thiophene-2-carboxamide (C22H20ClFN4O3S)

Structural Information

Molecular Formula

SMILES

C1CN(C[C@@H]1NC(=O)C2=CC=C(S2)Cl)CC(=O)NC3=C(C=C(C=C3)N4C=CC=CC4=O)F

InChI

InChI=1S/C22H20ClFN4O3S/c23-19-7-6-18(32-19)22(31)25-14-8-10-27(12-14)13-20(29)26-17-5-4-15(11-16(17)24)28-9-2-1-3-21(28)30/h1-7,9,11,14H,8,10,12-13H2,(H,25,31)(H,26,29)/t14-/m1/s1

InChIKey

IYGIXVNAMZPBDK-CQSZACIVSA-N

Compound name

5-chloro-N-[(3R)-1-[2-[2-fluoro-4-(2-oxopyridin-1-yl)anilino]-2-oxoethyl]pyrrolidin-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]+	475.10014	209.2
[M+Na]+	497.08208	216.3
[M-H]-	473.08558	219.2
[M+NH4]+	492.12668	218.7
[M+K]+	513.05602	209.3
[M+H-H2O]+	457.09012	199.7
[M+HCOO]-	519.09106	220.6
[M+CH3COO]-	533.10671	217.4
[M+Na-2H]-	495.06753	203.6
[M]+	474.09231	211.5
[M]-	474.09341	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.10014

209.2

[M+Na]+

497.08208

216.3

[M-H]-

473.08558

219.2

[M+NH4]+

492.12668

218.7

[M+K]+

513.05602

209.3

[M+H-H2O]+

457.09012

199.7

[M+HCOO]-

519.09106

220.6

[M+CH3COO]-

533.10671

217.4

[M+Na-2H]-

495.06753

203.6

[M]+

474.09231

211.5

[M]-

474.09341

211.5

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

5-chloro-n-[(3r)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2h)-yl)phenyl]amino}-2-oxoethyl)pyrrolidin-3-yl]thiophene-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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