PubChemLite - Chembl104441 (C25H24F3N3O5)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1)N2CCN(CC2)C3=C(C=C4C(=C3OC(F)F)N(C=C(C4=O)C(=O)O)C5CC5)F

InChI

InChI=1S/C25H24F3N3O5/c1-35-16-4-2-3-15(11-16)29-7-9-30(10-8-29)21-19(26)12-17-20(23(21)36-25(27)28)31(14-5-6-14)13-18(22(17)32)24(33)34/h2-4,11-14,25H,5-10H2,1H3,(H,33,34)

InChIKey

SNKXXVQKHPUSPC-UHFFFAOYSA-N

Compound name

1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[4-(3-methoxyphenyl)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]+	504.17408	220.5
[M+Na]+	526.15602	228.7
[M-H]-	502.15952	224.6
[M+NH4]+	521.20062	218.3
[M+K]+	542.12996	220.8
[M+H-H2O]+	486.16406	206.1
[M+HCOO]-	548.16500	228.4
[M+CH3COO]-	562.18065	243.1
[M+Na-2H]-	524.14147	215.3
[M]+	503.16625	220.1
[M]-	503.16735	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.17408

220.5

[M+Na]+

526.15602

228.7

[M-H]-

502.15952

224.6

[M+NH4]+

521.20062

218.3

[M+K]+

542.12996

220.8

[M+H-H2O]+

486.16406

206.1

[M+HCOO]-

548.16500

228.4

[M+CH3COO]-

562.18065

243.1

[M+Na-2H]-

524.14147

215.3

[M]+

503.16625

220.1

[M]-

503.16735

220.1

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

Chembl104441

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe