PubChemLite - 7-(1-amino-4-azatricyclo[5.2.2.0]undec-4-yl)-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-8-trifluoromethyl-3-quinolinecarboxylic acid (C24H25F4N3O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H25F4N3O3/c25-17-7-13-19(31(12-1-2-12)9-15(21(13)32)22(33)34)18(24(26,27)28)20(17)30-8-14-11-3-5-23(29,6-4-11)16(14)10-30/h7,9,11-12,14,16H,1-6,8,10,29H2,(H,33,34)

InChIKey

HANXFVCNKOVFOJ-UHFFFAOYSA-N

Compound name

7-(1-amino-4-azatricyclo[5.2.2.02,6]undecan-4-yl)-1-cyclopropyl-6-fluoro-4-oxo-8-(trifluoromethyl)quinoline-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]+	480.19048	205.2
[M+Na]+	502.17242	212.3
[M-H]-	478.17592	202.1
[M+NH4]+	497.21702	213.3
[M+K]+	518.14636	203.6
[M+H-H2O]+	462.18046	194.2
[M+HCOO]-	524.18140	202.5
[M+CH3COO]-	538.19705	208.9
[M+Na-2H]-	500.15787	205.2
[M]+	479.18265	202.7
[M]-	479.18375	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.19048

205.2

[M+Na]+

502.17242

212.3

[M-H]-

478.17592

202.1

[M+NH4]+

497.21702

213.3

[M+K]+

518.14636

203.6

[M+H-H2O]+

462.18046

194.2

[M+HCOO]-

524.18140

202.5

[M+CH3COO]-

538.19705

208.9

[M+Na-2H]-

500.15787

205.2

[M]+

479.18265

202.7

[M]-

479.18375

202.7

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

7-(1-amino-4-azatricyclo[5.2.2.0]undec-4-yl)-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-8-trifluoromethyl-3-quinolinecarboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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