PubChemLite - Chembl5268076 (C23H23FN4O4S)

Structural Information

Molecular Formula

SMILES

C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)C/C(=N/O)/C5=CC=CS5)F)C(=O)O

InChI

InChI=1S/C23H23FN4O4S/c24-17-10-15-19(28(14-3-4-14)12-16(22(15)29)23(30)31)11-20(17)27-7-5-26(6-8-27)13-18(25-32)21-2-1-9-33-21/h1-2,9-12,14,32H,3-8,13H2,(H,30,31)/b25-18-

InChIKey

JGRIFQNPNHMLRS-BWAHOGKJSA-N

Compound name

1-cyclopropyl-6-fluoro-7-[4-[(2Z)-2-hydroxyimino-2-thiophen-2-ylethyl]piperazin-1-yl]-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]+	471.14968	204.7
[M+Na]+	493.13162	212.9
[M-H]-	469.13512	211.9
[M+NH4]+	488.17622	206.3
[M+K]+	509.10556	204.5
[M+H-H2O]+	453.13966	195.4
[M+HCOO]-	515.14060	214.7
[M+CH3COO]-	529.15625	211.3
[M+Na-2H]-	491.11707	201.3
[M]+	470.14185	207.3
[M]-	470.14295	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.14968

204.7

[M+Na]+

493.13162

212.9

[M-H]-

469.13512

211.9

[M+NH4]+

488.17622

206.3

[M+K]+

509.10556

204.5

[M+H-H2O]+

453.13966

195.4

[M+HCOO]-

515.14060

214.7

[M+CH3COO]-

529.15625

211.3

[M+Na-2H]-

491.11707

201.3

[M]+

470.14185

207.3

[M]-

470.14295

207.3

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

Chembl5268076

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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