PubChemLite - 7-(trans-3-amino-4-methoxy-1-pyrrolidinyl)-1-cyclopropyl-6-fluoro-4-oxo-3-quinolinecarboxylic acid (C18H20FN3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H20FN3O4/c1-26-16-8-21(7-13(16)20)15-5-14-10(4-12(15)19)17(23)11(18(24)25)6-22(14)9-2-3-9/h4-6,9,13,16H,2-3,7-8,20H2,1H3,(H,24,25)/t13-,16-/m0/s1

InChIKey

VRNDLNDLOYNXHC-BBRMVZONSA-N

Compound name

7-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-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]+	362.15108	182.7
[M+Na]+	384.13302	193.1
[M-H]-	360.13652	188.9
[M+NH4]+	379.17762	190.0
[M+K]+	400.10696	185.9
[M+H-H2O]+	344.14106	174.3
[M+HCOO]-	406.14200	198.7
[M+CH3COO]-	420.15765	219.2
[M+Na-2H]-	382.11847	180.1
[M]+	361.14325	184.2
[M]-	361.14435	184.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

362.15108

182.7

[M+Na]+

384.13302

193.1

[M-H]-

360.13652

188.9

[M+NH4]+

379.17762

190.0

[M+K]+

400.10696

185.9

[M+H-H2O]+

344.14106

174.3

[M+HCOO]-

406.14200

198.7

[M+CH3COO]-

420.15765

219.2

[M+Na-2H]-

382.11847

180.1

[M]+

361.14325

184.2

[M]-

361.14435

184.2

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-fluoro-4-oxo-3-quinolinecarboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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