PubChemLite - Chembl561619 (C25H25ClFNO4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)[C@@H](CO)N2C=C(C(=O)C3=C2C=CC(=C3)CC4=C(C(=CC=C4)Cl)F)C(=O)O

InChI

InChI=1S/C25H25ClFNO4/c26-20-8-4-7-17(23(20)27)11-15-9-10-21-18(12-15)24(30)19(25(31)32)13-28(21)22(14-29)16-5-2-1-3-6-16/h4,7-10,12-13,16,22,29H,1-3,5-6,11,14H2,(H,31,32)/t22-/m1/s1

InChIKey

YKTLLZRLPKVVDB-JOCHJYFZSA-N

Compound name

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-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]+	458.15288	206.5
[M+Na]+	480.13482	212.4
[M-H]-	456.13832	210.9
[M+NH4]+	475.17942	213.7
[M+K]+	496.10876	204.9
[M+H-H2O]+	440.14286	196.0
[M+HCOO]-	502.14380	212.7
[M+CH3COO]-	516.15945	229.8
[M+Na-2H]-	478.12027	203.1
[M]+	457.14505	205.0
[M]-	457.14615	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.15288

206.5

[M+Na]+

480.13482

212.4

[M-H]-

456.13832

210.9

[M+NH4]+

475.17942

213.7

[M+K]+

496.10876

204.9

[M+H-H2O]+

440.14286

196.0

[M+HCOO]-

502.14380

212.7

[M+CH3COO]-

516.15945

229.8

[M+Na-2H]-

478.12027

203.1

[M]+

457.14505

205.0

[M]-

457.14615

205.0

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

Chembl561619

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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