PubChemLite - Chembl550220 (C24H25ClFNO5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)[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/C24H25ClFNO5/c1-24(2,3)20(12-28)27-11-16(23(30)31)22(29)15-9-14(19(32-4)10-18(15)27)8-13-6-5-7-17(25)21(13)26/h5-7,9-11,20,28H,8,12H2,1-4H3,(H,30,31)/t20-/m1/s1

InChIKey

FAWOLVVGBUHQJA-HXUWFJFHSA-N

Compound name

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-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]+	462.14781	206.6
[M+Na]+	484.12975	215.8
[M-H]-	460.13325	209.8
[M+NH4]+	479.17435	215.0
[M+K]+	500.10369	210.0
[M+H-H2O]+	444.13779	198.1
[M+HCOO]-	506.13873	214.9
[M+CH3COO]-	520.15438	232.8
[M+Na-2H]-	482.11520	205.0
[M]+	461.13998	212.9
[M]-	461.14108	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.14781

206.6

[M+Na]+

484.12975

215.8

[M-H]-

460.13325

209.8

[M+NH4]+

479.17435

215.0

[M+K]+

500.10369

210.0

[M+H-H2O]+

444.13779

198.1

[M+HCOO]-

506.13873

214.9

[M+CH3COO]-

520.15438

232.8

[M+Na-2H]-

482.11520

205.0

[M]+

461.13998

212.9

[M]-

461.14108

212.9

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

Chembl550220

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe