PubChemLite - Schembl5650752 (C21H23F2N3O4)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CC(=C1N3CCNC(C3)C4CC4)F)C(=O)C(=CN2[C@@H]5C[C@@H]5F)C(=O)O

InChI

InChI=1S/C21H23F2N3O4/c1-30-20-17-11(19(27)12(21(28)29)8-26(17)16-7-13(16)22)6-14(23)18(20)25-5-4-24-15(9-25)10-2-3-10/h6,8,10,13,15-16,24H,2-5,7,9H2,1H3,(H,28,29)/t13-,15?,16+/m0/s1

InChIKey

PJZYYIGPQALAGX-ZNZOUBGRSA-N

Compound name

7-(3-cyclopropylpiperazin-1-yl)-6-fluoro-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]+	420.17293	207.7
[M+Na]+	442.15487	215.5
[M-H]-	418.15837	211.4
[M+NH4]+	437.19947	204.2
[M+K]+	458.12881	207.3
[M+H-H2O]+	402.16291	197.9
[M+HCOO]-	464.16385	215.1
[M+CH3COO]-	478.17950	211.6
[M+Na-2H]-	440.14032	201.9
[M]+	419.16510	207.6
[M]-	419.16620	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.17293

207.7

[M+Na]+

442.15487

215.5

[M-H]-

418.15837

211.4

[M+NH4]+

437.19947

204.2

[M+K]+

458.12881

207.3

[M+H-H2O]+

402.16291

197.9

[M+HCOO]-

464.16385

215.1

[M+CH3COO]-

478.17950

211.6

[M+Na-2H]-

440.14032

201.9

[M]+

419.16510

207.6

[M]-

419.16620

207.6

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

Schembl5650752

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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