PubChemLite - Schembl1045297 (C23H23ClFNO5)

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)OC)C(=O)O

InChI

InChI=1S/C23H23ClFNO5/c1-12(2)18(11-27)26-10-16(23(29)30)22(28)15-8-13(9-19(31-3)21(15)26)7-14-5-4-6-17(24)20(14)25/h4-6,8-10,12,18,27H,7,11H2,1-3H3,(H,29,30)/t18-/m1/s1

InChIKey

JNYBKWDJVPCICG-GOSISDBHSA-N

Compound name

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-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]+	448.13216	200.6
[M+Na]+	470.11410	209.6
[M-H]-	446.11760	203.6
[M+NH4]+	465.15870	209.4
[M+K]+	486.08804	203.9
[M+H-H2O]+	430.12214	191.9
[M+HCOO]-	492.12308	209.9
[M+CH3COO]-	506.13873	231.0
[M+Na-2H]-	468.09955	197.4
[M]+	447.12433	206.6
[M]-	447.12543	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.13216

200.6

[M+Na]+

470.11410

209.6

[M-H]-

446.11760

203.6

[M+NH4]+

465.15870

209.4

[M+K]+

486.08804

203.9

[M+H-H2O]+

430.12214

191.9

[M+HCOO]-

492.12308

209.9

[M+CH3COO]-

506.13873

231.0

[M+Na-2H]-

468.09955

197.4

[M]+

447.12433

206.6

[M]-

447.12543

206.6

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

Schembl1045297

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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