PubChemLite - 1-cyclopropyl-7-fluoro-8-[3-(2-fluoroethylamino)pyrrolidin-1-yl]-9-methyl-4-oxo-1,9a-dihydroquinolizine-3-carboxylic acid (C20H25F2N3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1C(C=C(C2=O)C(=O)O)C3CC3)F)N4CCC(C4)NCCF

InChI

InChI=1S/C20H25F2N3O3/c1-11-17-14(12-2-3-12)8-15(20(27)28)19(26)25(17)10-16(22)18(11)24-7-4-13(9-24)23-6-5-21/h8,10,12-14,17,23H,2-7,9H2,1H3,(H,27,28)

InChIKey

GQHXINHQZPBBEM-UHFFFAOYSA-N

Compound name

1-cyclopropyl-7-fluoro-8-[3-(2-fluoroethylamino)pyrrolidin-1-yl]-9-methyl-4-oxo-1,9a-dihydroquinolizine-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]+	394.19368	191.2
[M+Na]+	416.17562	199.1
[M-H]-	392.17912	195.3
[M+NH4]+	411.22022	197.3
[M+K]+	432.14956	191.2
[M+H-H2O]+	376.18366	181.6
[M+HCOO]-	438.18460	203.2
[M+CH3COO]-	452.20025	226.3
[M+Na-2H]-	414.16107	186.2
[M]+	393.18585	189.1
[M]-	393.18695	189.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.19368

191.2

[M+Na]+

416.17562

199.1

[M-H]-

392.17912

195.3

[M+NH4]+

411.22022

197.3

[M+K]+

432.14956

191.2

[M+H-H2O]+

376.18366

181.6

[M+HCOO]-

438.18460

203.2

[M+CH3COO]-

452.20025

226.3

[M+Na-2H]-

414.16107

186.2

[M]+

393.18585

189.1

[M]-

393.18695

189.1

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

1-cyclopropyl-7-fluoro-8-[3-(2-fluoroethylamino)pyrrolidin-1-yl]-9-methyl-4-oxo-1,9a-dihydroquinolizine-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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