PubChemLite - Schembl11948675 (C23H23ClFNO5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H23ClFNO5/c1-12(2)31-20-9-19-16(8-15(20)7-14-5-4-6-18(24)21(14)25)22(28)17(23(29)30)10-26(19)13(3)11-27/h4-6,8-10,12-13,27H,7,11H2,1-3H3,(H,29,30)/t13-/m0/s1

InChIKey

DFGSMMUCYOVPDQ-ZDUSSCGKSA-N

Compound name

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-4-oxo-7-propan-2-yloxyquinoline-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.

Schembl11948675

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe