PubChemLite - Schembl8122998 (C23H25F2N3O3)

Structural Information

Molecular Formula

SMILES

C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)F)N4CC5C6CCC(C5C4)(CC6)N)F)C(=O)O

InChI

InChI=1S/C23H25F2N3O3/c24-17-7-13-19(28(12-1-2-12)9-15(21(13)29)22(30)31)18(25)20(17)27-8-14-11-3-5-23(26,6-4-11)16(14)10-27/h7,9,11-12,14,16H,1-6,8,10,26H2,(H,30,31)

InChIKey

QCUJQPBUNMCOSB-UHFFFAOYSA-N

Compound name

7-(1-amino-4-azatricyclo[5.2.2.02,6]undecan-4-yl)-1-cyclopropyl-6,8-difluoro-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]+	430.19368	194.0
[M+Na]+	452.17562	201.2
[M-H]-	428.17912	193.5
[M+NH4]+	447.22022	204.1
[M+K]+	468.14956	192.8
[M+H-H2O]+	412.18366	184.0
[M+HCOO]-	474.18460	195.2
[M+CH3COO]-	488.20025	199.2
[M+Na-2H]-	450.16107	194.2
[M]+	429.18585	193.5
[M]-	429.18695	193.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.19368

194.0

[M+Na]+

452.17562

201.2

[M-H]-

428.17912

193.5

[M+NH4]+

447.22022

204.1

[M+K]+

468.14956

192.8

[M+H-H2O]+

412.18366

184.0

[M+HCOO]-

474.18460

195.2

[M+CH3COO]-

488.20025

199.2

[M+Na-2H]-

450.16107

194.2

[M]+

429.18585

193.5

[M]-

429.18695

193.5

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

Schembl8122998

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe