PubChemLite - 7-(1-amino-4-azatricyclo[5.2.2.0]undec-8-en-4-yl)-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-8-trifluoromethyl-3-quinolinecarboxylic acid (C24H23F4N3O3)

Structural Information

Molecular Formula

SMILES

C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)C(F)(F)F)N4CC5C6CCC(C5C4)(C=C6)N)F)C(=O)O

InChI

InChI=1S/C24H23F4N3O3/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/h3,5,7,9,11-12,14,16H,1-2,4,6,8,10,29H2,(H,33,34)

InChIKey

LWVIPBCKDNVBDY-UHFFFAOYSA-N

Compound name

7-(1-amino-4-azatricyclo[5.2.2.02,6]undec-8-en-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]+	478.17482	204.8
[M+Na]+	500.15676	212.7
[M-H]-	476.16026	202.2
[M+NH4]+	495.20136	213.1
[M+K]+	516.13070	204.0
[M+H-H2O]+	460.16480	193.7
[M+HCOO]-	522.16574	203.5
[M+CH3COO]-	536.18139	208.9
[M+Na-2H]-	498.14221	205.7
[M]+	477.16699	203.6
[M]-	477.16809	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.17482

204.8

[M+Na]+

500.15676

212.7

[M-H]-

476.16026

202.2

[M+NH4]+

495.20136

213.1

[M+K]+

516.13070

204.0

[M+H-H2O]+

460.16480

193.7

[M+HCOO]-

522.16574

203.5

[M+CH3COO]-

536.18139

208.9

[M+Na-2H]-

498.14221

205.7

[M]+

477.16699

203.6

[M]-

477.16809

203.6

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-8-en-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

Literature stripe

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