PubChemLite - 7-(trans-3-amino-4-methoxy-1-pyrrolidinyl)-1-cyclopropyl-6,8-difluoro-4-oxo-3-quinolinecarboxylic acid (C18H19F2N3O4)

Structural Information

Molecular Formula

SMILES

CO[C@H]1CN(C[C@@H]1N)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CC4)F

InChI

InChI=1S/C18H19F2N3O4/c1-27-13-7-22(6-12(13)21)16-11(19)4-9-15(14(16)20)23(8-2-3-8)5-10(17(9)24)18(25)26/h4-5,8,12-13H,2-3,6-7,21H2,1H3,(H,25,26)/t12-,13-/m0/s1

InChIKey

LYWPIPDUIMSYIT-STQMWFEESA-N

Compound name

7-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-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]+	380.14165	184.7
[M+Na]+	402.12359	195.9
[M-H]-	378.12709	189.8
[M+NH4]+	397.16819	191.5
[M+K]+	418.09753	188.1
[M+H-H2O]+	362.13163	175.6
[M+HCOO]-	424.13257	199.6
[M+CH3COO]-	438.14822	223.1
[M+Na-2H]-	400.10904	180.9
[M]+	379.13382	185.6
[M]-	379.13492	185.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.14165

184.7

[M+Na]+

402.12359

195.9

[M-H]-

378.12709

189.8

[M+NH4]+

397.16819

191.5

[M+K]+

418.09753

188.1

[M+H-H2O]+

362.13163

175.6

[M+HCOO]-

424.13257

199.6

[M+CH3COO]-

438.14822

223.1

[M+Na-2H]-

400.10904

180.9

[M]+

379.13382

185.6

[M]-

379.13492

185.6

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

7-(trans-3-amino-4-methoxy-1-pyrrolidinyl)-1-cyclopropyl-6,8-difluoro-4-oxo-3-quinolinecarboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe