PubChemLite - 1-cyclopropyl-6,8-difluoro-7-((4as,7as)-1-methylhexahydro-1h-pyrrolo[3,4-b]pyridin-6(2h)-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (C21H23F2N3O3)

Structural Information

Molecular Formula

SMILES

CN1CCCC2C1CN(C2)C3=C(C=C4C(=C3F)N(C=C(C4=O)C(=O)O)C5CC5)F

InChI

InChI=1S/C21H23F2N3O3/c1-24-6-2-3-11-8-25(10-16(11)24)19-15(22)7-13-18(17(19)23)26(12-4-5-12)9-14(20(13)27)21(28)29/h7,9,11-12,16H,2-6,8,10H2,1H3,(H,28,29)

InChIKey

ZYFQZJPFWHFSPY-UHFFFAOYSA-N

Compound name

1-cyclopropyl-6,8-difluoro-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-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]+	404.17803	200.5
[M+Na]+	426.15997	210.6
[M-H]-	402.16347	204.3
[M+NH4]+	421.20457	206.0
[M+K]+	442.13391	201.6
[M+H-H2O]+	386.16801	189.8
[M+HCOO]-	448.16895	209.0
[M+CH3COO]-	462.18460	207.4
[M+Na-2H]-	424.14542	195.1
[M]+	403.17020	198.6
[M]-	403.17130	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.17803

200.5

[M+Na]+

426.15997

210.6

[M-H]-

402.16347

204.3

[M+NH4]+

421.20457

206.0

[M+K]+

442.13391

201.6

[M+H-H2O]+

386.16801

189.8

[M+HCOO]-

448.16895

209.0

[M+CH3COO]-

462.18460

207.4

[M+Na-2H]-

424.14542

195.1

[M]+

403.17020

198.6

[M]-

403.17130

198.6

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

1-cyclopropyl-6,8-difluoro-7-((4as,7as)-1-methylhexahydro-1h-pyrrolo[3,4-b]pyridin-6(2h)-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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