PubChemLite - 8-[3-((s)-1-amino-propyl)-pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-4h-quinolizine-3-carboxylic acid (C21H26FN3O3)

Structural Information

Molecular Formula

SMILES

CC[C@@H](C1CCN(C1)C2=C(C3=C(C=C(C(=O)N3C=C2F)C(=O)O)C4CC4)C)N

InChI

InChI=1S/C21H26FN3O3/c1-3-17(23)13-6-7-24(9-13)19-11(2)18-14(12-4-5-12)8-15(21(27)28)20(26)25(18)10-16(19)22/h8,10,12-13,17H,3-7,9,23H2,1-2H3,(H,27,28)/t13?,17-/m0/s1

InChIKey

ILEPNBZUCAWBKB-RUINGEJQSA-N

Compound name

8-[3-[(1S)-1-aminopropyl]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]+	388.20311	190.8
[M+Na]+	410.18505	199.9
[M-H]-	386.18855	196.6
[M+NH4]+	405.22965	197.2
[M+K]+	426.15899	192.1
[M+H-H2O]+	370.19309	182.4
[M+HCOO]-	432.19403	204.9
[M+CH3COO]-	446.20968	226.4
[M+Na-2H]-	408.17050	185.7
[M]+	387.19528	191.4
[M]-	387.19638	191.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.20311

190.8

[M+Na]+

410.18505

199.9

[M-H]-

386.18855

196.6

[M+NH4]+

405.22965

197.2

[M+K]+

426.15899

192.1

[M+H-H2O]+

370.19309

182.4

[M+HCOO]-

432.19403

204.9

[M+CH3COO]-

446.20968

226.4

[M+Na-2H]-

408.17050

185.7

[M]+

387.19528

191.4

[M]-

387.19638

191.4

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-propyl)-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

Literature stripe

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