PubChemLite - Chembl4640832 (C26H27FN4O5)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)/C(=N\O)/CN2CCN(CC2)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F

InChI

InChI=1S/C26H27FN4O5/c1-36-18-6-2-16(3-7-18)22(28-35)15-29-8-10-30(11-9-29)24-13-23-19(12-21(24)27)25(32)20(26(33)34)14-31(23)17-4-5-17/h2-3,6-7,12-14,17,35H,4-5,8-11,15H2,1H3,(H,33,34)/b28-22-

InChIKey

YDWVSTDYFWKMRH-SLMZUGIISA-N

Compound name

1-cyclopropyl-6-fluoro-7-[4-[(2E)-2-hydroxyimino-2-(4-methoxyphenyl)ethyl]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]+	495.20381	220.7
[M+Na]+	517.18575	227.3
[M-H]-	493.18925	227.1
[M+NH4]+	512.23035	218.6
[M+K]+	533.15969	219.6
[M+H-H2O]+	477.19379	208.3
[M+HCOO]-	539.19473	231.8
[M+CH3COO]-	553.21038	243.7
[M+Na-2H]-	515.17120	217.9
[M]+	494.19598	221.0
[M]-	494.19708	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.20381

220.7

[M+Na]+

517.18575

227.3

[M-H]-

493.18925

227.1

[M+NH4]+

512.23035

218.6

[M+K]+

533.15969

219.6

[M+H-H2O]+

477.19379

208.3

[M+HCOO]-

539.19473

231.8

[M+CH3COO]-

553.21038

243.7

[M+Na-2H]-

515.17120

217.9

[M]+

494.19598

221.0

[M]-

494.19708

221.0

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

Chembl4640832

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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