PubChemLite - Schembl8139510 (C23H25ClFN3O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H25ClFN3O3/c24-18-19-13(21(29)15(22(30)31)9-28(19)12-1-2-12)7-17(25)20(18)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

QKOKXHVRCSVBCS-UHFFFAOYSA-N

Compound name

7-(1-amino-4-azatricyclo[5.2.2.02,6]undecan-4-yl)-8-chloro-1-cyclopropyl-6-fluoro-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]+	446.16414	196.8
[M+Na]+	468.14608	204.5
[M-H]-	444.14958	197.2
[M+NH4]+	463.19068	207.1
[M+K]+	484.12002	195.9
[M+H-H2O]+	428.15412	188.3
[M+HCOO]-	490.15506	194.9
[M+CH3COO]-	504.17071	202.1
[M+Na-2H]-	466.13153	197.1
[M]+	445.15631	199.4
[M]-	445.15741	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.16414

196.8

[M+Na]+

468.14608

204.5

[M-H]-

444.14958

197.2

[M+NH4]+

463.19068

207.1

[M+K]+

484.12002

195.9

[M+H-H2O]+

428.15412

188.3

[M+HCOO]-

490.15506

194.9

[M+CH3COO]-

504.17071

202.1

[M+Na-2H]-

466.13153

197.1

[M]+

445.15631

199.4

[M]-

445.15741

199.4

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

Schembl8139510

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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