PubChemLite - Chembl76477 (C25H26F2N4O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H26F2N4O5/c1-3-30-13-18(25(33)34)24(32)17-12-19(26)23(21(27)22(17)30)31-10-8-29(9-11-31)14-20(28-35)15-4-6-16(36-2)7-5-15/h4-7,12-13,35H,3,8-11,14H2,1-2H3,(H,33,34)/b28-20+

InChIKey

DQSXZZFICXWGMH-VFCFBJKWSA-N

Compound name

1-ethyl-6,8-difluoro-7-[4-[(2Z)-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]+	501.19441	221.0
[M+Na]+	523.17635	227.2
[M-H]-	499.17985	223.5
[M+NH4]+	518.22095	223.1
[M+K]+	539.15029	221.1
[M+H-H2O]+	483.18439	206.8
[M+HCOO]-	545.18533	230.4
[M+CH3COO]-	559.20098	245.6
[M+Na-2H]-	521.16180	217.3
[M]+	500.18658	219.3
[M]-	500.18768	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.19441

221.0

[M+Na]+

523.17635

227.2

[M-H]-

499.17985

223.5

[M+NH4]+

518.22095

223.1

[M+K]+

539.15029

221.1

[M+H-H2O]+

483.18439

206.8

[M+HCOO]-

545.18533

230.4

[M+CH3COO]-

559.20098

245.6

[M+Na-2H]-

521.16180

217.3

[M]+

500.18658

219.3

[M]-

500.18768

219.3

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

Chembl76477

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe