PubChemLite - Chembl206604 (C22H21ClFNO4)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](CO)N1C=C(C(=O)C2=C1C=CC(=C2)CC3=C(C(=CC=C3)Cl)F)C(=O)O

InChI

InChI=1S/C22H21ClFNO4/c1-12(2)19(11-26)25-10-16(22(28)29)21(27)15-9-13(6-7-18(15)25)8-14-4-3-5-17(23)20(14)24/h3-7,9-10,12,19,26H,8,11H2,1-2H3,(H,28,29)/t19-/m1/s1

InChIKey

GKPAWDQEYZGYEO-LJQANCHMSA-N

Compound name

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid

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]+	418.12160	193.8
[M+Na]+	440.10354	202.6
[M-H]-	416.10704	196.6
[M+NH4]+	435.14814	203.6
[M+K]+	456.07748	196.0
[M+H-H2O]+	400.11158	185.2
[M+HCOO]-	462.11252	203.3
[M+CH3COO]-	476.12817	224.5
[M+Na-2H]-	438.08899	191.5
[M]+	417.11377	197.6
[M]-	417.11487	197.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.12160

193.8

[M+Na]+

440.10354

202.6

[M-H]-

416.10704

196.6

[M+NH4]+

435.14814

203.6

[M+K]+

456.07748

196.0

[M+H-H2O]+

400.11158

185.2

[M+HCOO]-

462.11252

203.3

[M+CH3COO]-

476.12817

224.5

[M+Na-2H]-

438.08899

191.5

[M]+

417.11377

197.6

[M]-

417.11487

197.6

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

Chembl206604

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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