PubChemLite - Dx-619 (C21H24FN3O4)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC2=C1N(C=C(C2=O)C(=O)O)[C@@H]3C[C@@H]3F)N4CC[C@H](C4)C5(CC5)N

InChI

InChI=1S/C21H24FN3O4/c1-29-19-15(24-7-4-11(9-24)21(23)5-6-21)3-2-12-17(19)25(16-8-14(16)22)10-13(18(12)26)20(27)28/h2-3,10-11,14,16H,4-9,23H2,1H3,(H,27,28)/t11-,14+,16-/m1/s1

InChIKey

ZLICIITZJTYKAQ-DIOULYMOSA-N

Compound name

7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-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]+	402.18236	195.1
[M+Na]+	424.16430	203.1
[M-H]-	400.16780	202.5
[M+NH4]+	419.20890	196.8
[M+K]+	440.13824	197.4
[M+H-H2O]+	384.17234	189.2
[M+HCOO]-	446.17328	207.3
[M+CH3COO]-	460.18893	201.4
[M+Na-2H]-	422.14975	191.1
[M]+	401.17453	198.1
[M]-	401.17563	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.18236

195.1

[M+Na]+

424.16430

203.1

[M-H]-

400.16780

202.5

[M+NH4]+

419.20890

196.8

[M+K]+

440.13824

197.4

[M+H-H2O]+

384.17234

189.2

[M+HCOO]-

446.17328

207.3

[M+CH3COO]-

460.18893

201.4

[M+Na-2H]-

422.14975

191.1

[M]+

401.17453

198.1

[M]-

401.17563

198.1

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

Dx-619

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe