105956-96-5 (C22H25ClFN3O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)NC1CCN(C1)C2=C(C=C3C(=C2Cl)N(C=C(C3=O)C(=O)O)C4CC4)F

InChI

InChI=1S/C22H25ClFN3O5/c1-22(2,3)32-21(31)25-11-6-7-26(9-11)18-15(24)8-13-17(16(18)23)27(12-4-5-12)10-14(19(13)28)20(29)30/h8,10-12H,4-7,9H2,1-3H3,(H,25,31)(H,29,30)

InChIKey

RKUBTKCNLMKCQZ-UHFFFAOYSA-N

Compound name

8-chloro-1-cyclopropyl-6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-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]+	466.153946	205.1
[M+Na]+	488.135888	214.1
[M-H]-	464.139394	211.1
[M+NH4]+	483.180493	209.4
[M+K]+	504.109828	206.8
[M+H-H2O]+	448.143930	197.7
[M+HCOO]-	510.144871	213.8
[M+CH3COO]-	524.160521	235.2
[M+Na-2H]-	486.121336	201.7
[M]+	465.14612142	210.4
[M]-	465.14721858	210.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.153946

205.1

[M+Na]+

488.135888

214.1

[M-H]-

464.139394

211.1

[M+NH4]+

483.180493

209.4

[M+K]+

504.109828

206.8

[M+H-H2O]+

448.143930

197.7

[M+HCOO]-

510.144871

213.8

[M+CH3COO]-

524.160521

235.2

[M+Na-2H]-

486.121336

201.7

[M]+

465.14612142

210.4

[M]-

465.14721858

210.4

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

105956-96-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe