PubChemLite - Chembl1184127 (C18H20F3N3O3)

Structural Information

Molecular Formula

SMILES

CC(CF)(CF)N1C=C(C(=O)C2=CC(=C(C=C21)N3CC[C@@H](C3)N)F)C(=O)O

InChI

InChI=1S/C18H20F3N3O3/c1-18(8-19,9-20)24-7-12(17(26)27)16(25)11-4-13(21)15(5-14(11)24)23-3-2-10(22)6-23/h4-5,7,10H,2-3,6,8-9,22H2,1H3,(H,26,27)/t10-/m0/s1

InChIKey

BDHDCSJRBGIIAX-JTQLQIEISA-N

Compound name

7-[(3S)-3-aminopyrrolidin-1-yl]-1-(1,3-difluoro-2-methylpropan-2-yl)-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]+	384.15298	188.5
[M+Na]+	406.13492	197.0
[M-H]-	382.13842	188.4
[M+NH4]+	401.17952	199.5
[M+K]+	422.10886	191.0
[M+H-H2O]+	366.14296	178.1
[M+HCOO]-	428.14390	200.3
[M+CH3COO]-	442.15955	221.1
[M+Na-2H]-	404.12037	186.0
[M]+	383.14515	184.1
[M]-	383.14625	184.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.15298

188.5

[M+Na]+

406.13492

197.0

[M-H]-

382.13842

188.4

[M+NH4]+

401.17952

199.5

[M+K]+

422.10886

191.0

[M+H-H2O]+

366.14296

178.1

[M+HCOO]-

428.14390

200.3

[M+CH3COO]-

442.15955

221.1

[M+Na-2H]-

404.12037

186.0

[M]+

383.14515

184.1

[M]-

383.14625

184.1

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

Chembl1184127

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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