PubChemLite - Schembl7541368 (C25H27FN4O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H27FN4O5/c1-3-29-14-19(25(32)33)24(31)18-12-20(26)23(13-22(18)29)30-10-8-28(9-11-30)15-21(27-34)16-4-6-17(35-2)7-5-16/h4-7,12-14,34H,3,8-11,15H2,1-2H3,(H,32,33)/b27-21-

InChIKey

ORKBMHBLHKQPKT-MEFGMAGPSA-N

Compound name

1-ethyl-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]+	483.20381	216.7
[M+Na]+	505.18575	222.0
[M-H]-	481.18925	220.2
[M+NH4]+	500.23035	219.3
[M+K]+	521.15969	216.3
[M+H-H2O]+	465.19379	203.3
[M+HCOO]-	527.19473	227.2
[M+CH3COO]-	541.21038	241.6
[M+Na-2H]-	503.17120	214.4
[M]+	482.19598	215.5
[M]-	482.19708	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.20381

216.7

[M+Na]+

505.18575

222.0

[M-H]-

481.18925

220.2

[M+NH4]+

500.23035

219.3

[M+K]+

521.15969

216.3

[M+H-H2O]+

465.19379

203.3

[M+HCOO]-

527.19473

227.2

[M+CH3COO]-

541.21038

241.6

[M+Na-2H]-

503.17120

214.4

[M]+

482.19598

215.5

[M]-

482.19708

215.5

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

Schembl7541368

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe