PubChemLite - Chembl4641202 (C30H29FN4O4S)

Structural Information

Molecular Formula

SMILES

C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)C/C(=N/OCC5=CC=CC=C5)/C6=CC=CS6)F)C(=O)O

InChI

InChI=1S/C30H29FN4O4S/c31-24-15-22-26(35(21-8-9-21)17-23(29(22)36)30(37)38)16-27(24)34-12-10-33(11-13-34)18-25(28-7-4-14-40-28)32-39-19-20-5-2-1-3-6-20/h1-7,14-17,21H,8-13,18-19H2,(H,37,38)/b32-25-

InChIKey

FUQMGFHOJADLRG-MKCFTUBBSA-N

Compound name

1-cyclopropyl-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]+	561.19661	226.4
[M+Na]+	583.17855	232.8
[M-H]-	559.18205	236.6
[M+NH4]+	578.22315	224.3
[M+K]+	599.15249	224.5
[M+H-H2O]+	543.18659	215.1
[M+HCOO]-	605.18753	236.9
[M+CH3COO]-	619.20318	231.4
[M+Na-2H]-	581.16400	222.5
[M]+	560.18878	229.8
[M]-	560.18988	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.19661

226.4

[M+Na]+

583.17855

232.8

[M-H]-

559.18205

236.6

[M+NH4]+

578.22315

224.3

[M+K]+

599.15249

224.5

[M+H-H2O]+

543.18659

215.1

[M+HCOO]-

605.18753

236.9

[M+CH3COO]-

619.20318

231.4

[M+Na-2H]-

581.16400

222.5

[M]+

560.18878

229.8

[M]-

560.18988

229.8

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

Chembl4641202

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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