PubChemLite - Ethyl 2-[2-[(4-hydroxy-1-isopentyl-2-oxo-quinoline-3-carbonyl)amino]-4,5-dihydrothiazol-4-yl]acetate (C22H27N3O5S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CC1CSC(=N1)NC(=O)C2=C(C3=CC=CC=C3N(C2=O)CCC(C)C)O

InChI

InChI=1S/C22H27N3O5S/c1-4-30-17(26)11-14-12-31-22(23-14)24-20(28)18-19(27)15-7-5-6-8-16(15)25(21(18)29)10-9-13(2)3/h5-8,13-14,27H,4,9-12H2,1-3H3,(H,23,24,28)

InChIKey

XYAUYCSGTPTQAK-UHFFFAOYSA-N

Compound name

ethyl 2-[2-[[4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carbonyl]amino]-4,5-dihydro-1,3-thiazol-4-yl]acetate

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]+	446.17442	205.8
[M+Na]+	468.15636	211.3
[M-H]-	444.15986	209.5
[M+NH4]+	463.20096	214.7
[M+K]+	484.13030	206.9
[M+H-H2O]+	428.16440	197.7
[M+HCOO]-	490.16534	216.9
[M+CH3COO]-	504.18099	230.2
[M+Na-2H]-	466.14181	201.6
[M]+	445.16659	211.7
[M]-	445.16769	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.17442

205.8

[M+Na]+

468.15636

211.3

[M-H]-

444.15986

209.5

[M+NH4]+

463.20096

214.7

[M+K]+

484.13030

206.9

[M+H-H2O]+

428.16440

197.7

[M+HCOO]-

490.16534

216.9

[M+CH3COO]-

504.18099

230.2

[M+Na-2H]-

466.14181

201.6

[M]+

445.16659

211.7

[M]-

445.16769

211.7

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

Ethyl 2-[2-[(4-hydroxy-1-isopentyl-2-oxo-quinoline-3-carbonyl)amino]-4,5-dihydrothiazol-4-yl]acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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