PubChemLite - 8-[(3r)-3-[(1s)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-quinolizine-3-carboxylic acid (C20H24FN3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CC[C@H](C4)[C@H](C)N

InChI

InChI=1S/C20H24FN3O3/c1-10-17-14(12-3-4-12)7-15(20(26)27)19(25)24(17)9-16(21)18(10)23-6-5-13(8-23)11(2)22/h7,9,11-13H,3-6,8,22H2,1-2H3,(H,26,27)/t11-,13+/m0/s1

InChIKey

BNDYLFXLDDCBDO-WCQYABFASA-N

Compound name

8-[(3R)-3-[(1S)-1-aminoethyl]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]+	374.18746	186.8
[M+Na]+	396.16940	196.3
[M-H]-	372.17290	192.7
[M+NH4]+	391.21400	193.7
[M+K]+	412.14334	188.7
[M+H-H2O]+	356.17744	178.5
[M+HCOO]-	418.17838	201.1
[M+CH3COO]-	432.19403	223.6
[M+Na-2H]-	394.15485	182.1
[M]+	373.17963	187.0
[M]-	373.18073	187.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.18746

186.8

[M+Na]+

396.16940

196.3

[M-H]-

372.17290

192.7

[M+NH4]+

391.21400

193.7

[M+K]+

412.14334

188.7

[M+H-H2O]+

356.17744

178.5

[M+HCOO]-

418.17838

201.1

[M+CH3COO]-

432.19403

223.6

[M+Na-2H]-

394.15485

182.1

[M]+

373.17963

187.0

[M]-

373.18073

187.0

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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