PubChemLite - Nsc784253 (C26H27FN4O4)

Structural Information

Molecular Formula

SMILES

CC1=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/C26H27FN4O4/c1-16-2-4-17(5-3-16)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)18-6-7-18/h2-5,12-14,18,35H,6-11,15H2,1H3,(H,33,34)/b28-22-

InChIKey

SXRIAWOLDXUNER-SLMZUGIISA-N

Compound name

1-cyclopropyl-6-fluoro-7-[4-[(2E)-2-hydroxyimino-2-(4-methylphenyl)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]+	479.20891	218.1
[M+Na]+	501.19085	225.0
[M-H]-	477.19435	224.5
[M+NH4]+	496.23545	216.7
[M+K]+	517.16479	216.7
[M+H-H2O]+	461.19889	205.8
[M+HCOO]-	523.19983	229.2
[M+CH3COO]-	537.21548	223.1
[M+Na-2H]-	499.17630	215.1
[M]+	478.20108	217.1
[M]-	478.20218	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.20891

218.1

[M+Na]+

501.19085

225.0

[M-H]-

477.19435

224.5

[M+NH4]+

496.23545

216.7

[M+K]+

517.16479

216.7

[M+H-H2O]+

461.19889

205.8

[M+HCOO]-

523.19983

229.2

[M+CH3COO]-

537.21548

223.1

[M+Na-2H]-

499.17630

215.1

[M]+

478.20108

217.1

[M]-

478.20218

217.1

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

Nsc784253

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe