PubChemLite - Schembl1046154 (C26H27ClFNO5)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)COC2=CC(=CC3=C2N(C=C(C3=O)C(=O)O)CCO)CC4=C(C(=CC=C4)Cl)F

InChI

InChI=1S/C26H27ClFNO5/c27-21-8-4-7-18(23(21)28)11-17-12-19-24(22(13-17)34-15-16-5-2-1-3-6-16)29(9-10-30)14-20(25(19)31)26(32)33/h4,7-8,12-14,16,30H,1-3,5-6,9-11,15H2,(H,32,33)

InChIKey

NAVGFGXXPSTVBF-UHFFFAOYSA-N

Compound name

6-[(3-chloro-2-fluorophenyl)methyl]-8-(cyclohexylmethoxy)-1-(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]+	488.16348	214.6
[M+Na]+	510.14542	220.9
[M-H]-	486.14892	219.1
[M+NH4]+	505.19002	220.8
[M+K]+	526.11936	213.6
[M+H-H2O]+	470.15346	203.5
[M+HCOO]-	532.15440	221.5
[M+CH3COO]-	546.17005	235.3
[M+Na-2H]-	508.13087	211.2
[M]+	487.15565	215.7
[M]-	487.15675	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.16348

214.6

[M+Na]+

510.14542

220.9

[M-H]-

486.14892

219.1

[M+NH4]+

505.19002

220.8

[M+K]+

526.11936

213.6

[M+H-H2O]+

470.15346

203.5

[M+HCOO]-

532.15440

221.5

[M+CH3COO]-

546.17005

235.3

[M+Na-2H]-

508.13087

211.2

[M]+

487.15565

215.7

[M]-

487.15675

215.7

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

Schembl1046154

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe