PubChemLite - 8-[3-((s)-1-amino-1-cyclopropyl-methyl)-pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-4h-quinolizine-3-carboxylic acid (C22H26FN3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CCC(C4)[C@H](C5CC5)N

InChI

InChI=1S/C22H26FN3O3/c1-11-19-15(12-2-3-12)8-16(22(28)29)21(27)26(19)10-17(23)20(11)25-7-6-14(9-25)18(24)13-4-5-13/h8,10,12-14,18H,2-7,9,24H2,1H3,(H,28,29)/t14?,18-/m0/s1

InChIKey

ZWPSONBSZWGHKP-IBYPIGCZSA-N

Compound name

8-[3-[(S)-amino(cyclopropyl)methyl]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-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]+	400.20311	192.6
[M+Na]+	422.18505	199.7
[M-H]-	398.18855	199.8
[M+NH4]+	417.22965	192.8
[M+K]+	438.15899	192.3
[M+H-H2O]+	382.19309	185.8
[M+HCOO]-	444.19403	204.5
[M+CH3COO]-	458.20968	198.5
[M+Na-2H]-	420.17050	186.5
[M]+	399.19528	193.7
[M]-	399.19638	193.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.20311

192.6

[M+Na]+

422.18505

199.7

[M-H]-

398.18855

199.8

[M+NH4]+

417.22965

192.8

[M+K]+

438.15899

192.3

[M+H-H2O]+

382.19309

185.8

[M+HCOO]-

444.19403

204.5

[M+CH3COO]-

458.20968

198.5

[M+Na-2H]-

420.17050

186.5

[M]+

399.19528

193.7

[M]-

399.19638

193.7

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

8-[3-((s)-1-amino-1-cyclopropyl-methyl)-pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-4h-quinolizine-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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