PubChemLite - Chembl550080 (C23H23ClFNO5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H23ClFNO5/c1-3-5-15(12-27)26-11-17(23(29)30)22(28)16-9-14(20(31-2)10-19(16)26)8-13-6-4-7-18(24)21(13)25/h4,6-7,9-11,15,27H,3,5,8,12H2,1-2H3,(H,29,30)/t15-/m0/s1

InChIKey

TXTCSQNFVQAJSC-HNNXBMFYSA-N

Compound name

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-7-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	201.9
[M+Na]+	470.11410	211.2
[M-H]-	446.11760	204.8
[M+NH4]+	465.15870	210.7
[M+K]+	486.08804	204.8
[M+H-H2O]+	430.12214	192.8
[M+HCOO]-	492.12308	212.1
[M+CH3COO]-	506.13873	230.0
[M+Na-2H]-	468.09955	199.6
[M]+	447.12433	208.4
[M]-	447.12543	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.13216

201.9

[M+Na]+

470.11410

211.2

[M-H]-

446.11760

204.8

[M+NH4]+

465.15870

210.7

[M+K]+

486.08804

204.8

[M+H-H2O]+

430.12214

192.8

[M+HCOO]-

492.12308

212.1

[M+CH3COO]-

506.13873

230.0

[M+Na-2H]-

468.09955

199.6

[M]+

447.12433

208.4

[M]-

447.12543

208.4

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

Chembl550080

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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