PubChemLite - Chembl4640396 (C29H29FN4O4S)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C/C(=N/OCC4=CC=CC=C4)/C5=CC=CS5)F)C(=O)O

InChI

InChI=1S/C29H29FN4O4S/c1-2-33-17-22(29(36)37)28(35)21-15-23(30)26(16-25(21)33)34-12-10-32(11-13-34)18-24(27-9-6-14-39-27)31-38-19-20-7-4-3-5-8-20/h3-9,14-17H,2,10-13,18-19H2,1H3,(H,36,37)/b31-24-

InChIKey

KCVGCOBKWHJGFI-QLTSDVKISA-N

Compound name

1-ethyl-6-fluoro-4-oxo-7-[4-[(2Z)-2-phenylmethoxyimino-2-thiophen-2-ylethyl]piperazin-1-yl]quinoline-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]+	549.19661	229.7
[M+Na]+	571.17855	235.1
[M-H]-	547.18205	237.6
[M+NH4]+	566.22315	232.4
[M+K]+	587.15249	227.7
[M+H-H2O]+	531.18659	216.9
[M+HCOO]-	593.18753	239.3
[M+CH3COO]-	607.20318	234.9
[M+Na-2H]-	569.16400	225.7
[M]+	548.18878	232.0
[M]-	548.18988	232.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.19661

229.7

[M+Na]+

571.17855

235.1

[M-H]-

547.18205

237.6

[M+NH4]+

566.22315

232.4

[M+K]+

587.15249

227.7

[M+H-H2O]+

531.18659

216.9

[M+HCOO]-

593.18753

239.3

[M+CH3COO]-

607.20318

234.9

[M+Na-2H]-

569.16400

225.7

[M]+

548.18878

232.0

[M]-

548.18988

232.0

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

Chembl4640396

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe