PubChemLite - Schembl6698993 (C26H28ClFN2O5)

Structural Information

Molecular Formula

SMILES

C1CCOC(C1)OCCCN2C=C(C(=O)C3=C2C(=CC(=C3)CO)F)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C26H28ClFN2O5/c27-19-7-5-17(6-8-19)14-29-26(33)21-15-30(9-3-11-35-23-4-1-2-10-34-23)24-20(25(21)32)12-18(16-31)13-22(24)28/h5-8,12-13,15,23,31H,1-4,9-11,14,16H2,(H,29,33)

InChIKey

VCPPOEFAIIOZTJ-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-8-fluoro-6-(hydroxymethyl)-1-[3-(oxan-2-yloxy)propyl]-4-oxoquinoline-3-carboxamide

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]+	503.17436	220.2
[M+Na]+	525.15630	225.5
[M-H]-	501.15980	226.3
[M+NH4]+	520.20090	224.6
[M+K]+	541.13024	219.8
[M+H-H2O]+	485.16434	208.2
[M+HCOO]-	547.16528	228.8
[M+CH3COO]-	561.18093	241.0
[M+Na-2H]-	523.14175	218.9
[M]+	502.16653	222.6
[M]-	502.16763	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.17436

220.2

[M+Na]+

525.15630

225.5

[M-H]-

501.15980

226.3

[M+NH4]+

520.20090

224.6

[M+K]+

541.13024

219.8

[M+H-H2O]+

485.16434

208.2

[M+HCOO]-

547.16528

228.8

[M+CH3COO]-

561.18093

241.0

[M+Na-2H]-

523.14175

218.9

[M]+

502.16653

222.6

[M]-

502.16763

222.6

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

Schembl6698993

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe