PubChemLite - Schembl7541894 (C26H29FN4O5)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C/C(=N/OC)/C4=CC=C(C=C4)OC)F)C(=O)O

InChI

InChI=1S/C26H29FN4O5/c1-4-30-15-20(26(33)34)25(32)19-13-21(27)24(14-23(19)30)31-11-9-29(10-12-31)16-22(28-36-3)17-5-7-18(35-2)8-6-17/h5-8,13-15H,4,9-12,16H2,1-3H3,(H,33,34)/b28-22-

InChIKey

FRFUZQGAPHNGMS-SLMZUGIISA-N

Compound name

1-ethyl-6-fluoro-7-[4-[(2E)-2-methoxyimino-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]+	497.21948	221.1
[M+Na]+	519.20142	226.3
[M-H]-	495.20492	225.6
[M+NH4]+	514.24602	223.8
[M+K]+	535.17536	221.1
[M+H-H2O]+	479.20946	207.0
[M+HCOO]-	541.21040	232.7
[M+CH3COO]-	555.22605	246.4
[M+Na-2H]-	517.18687	218.6
[M]+	496.21165	221.9
[M]-	496.21275	221.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.21948

221.1

[M+Na]+

519.20142

226.3

[M-H]-

495.20492

225.6

[M+NH4]+

514.24602

223.8

[M+K]+

535.17536

221.1

[M+H-H2O]+

479.20946

207.0

[M+HCOO]-

541.21040

232.7

[M+CH3COO]-

555.22605

246.4

[M+Na-2H]-

517.18687

218.6

[M]+

496.21165

221.9

[M]-

496.21275

221.9

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

Schembl7541894

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe