PubChemLite - Chembl105458 (C23H23F3N4O5)

Structural Information

Molecular Formula

SMILES

CNN1C=C(C(=O)C2=CC(=C(C(=C21)OC(F)F)N3CCN(CC3)C4=CC=CC=C4OC)F)C(=O)O

InChI

InChI=1S/C23H23F3N4O5/c1-27-30-12-14(22(32)33)20(31)13-11-15(24)19(21(18(13)30)35-23(25)26)29-9-7-28(8-10-29)16-5-3-4-6-17(16)34-2/h3-6,11-12,23,27H,7-10H2,1-2H3,(H,32,33)

InChIKey

TUVFHIDFNNRIFZ-UHFFFAOYSA-N

Compound name

8-(difluoromethoxy)-6-fluoro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(methylamino)-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]+	493.16933	216.3
[M+Na]+	515.15127	223.2
[M-H]-	491.15477	217.8
[M+NH4]+	510.19587	218.8
[M+K]+	531.12521	217.5
[M+H-H2O]+	475.15931	201.4
[M+HCOO]-	537.16025	225.2
[M+CH3COO]-	551.17590	243.6
[M+Na-2H]-	513.13672	213.0
[M]+	492.16150	213.8
[M]-	492.16260	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.16933

216.3

[M+Na]+

515.15127

223.2

[M-H]-

491.15477

217.8

[M+NH4]+

510.19587

218.8

[M+K]+

531.12521

217.5

[M+H-H2O]+

475.15931

201.4

[M+HCOO]-

537.16025

225.2

[M+CH3COO]-

551.17590

243.6

[M+Na-2H]-

513.13672

213.0

[M]+

492.16150

213.8

[M]-

492.16260

213.8

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

Chembl105458

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe