PubChemLite - 8-(3,3a,4,5,6,6a-hexahydro-2h-pyrrolo[3,4-b]pyrrol-1-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-1,9a-dihydroquinolizine-3-carboxylic acid (C20H24FN3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1C(C=C(C2=O)C(=O)O)C3CC3)F)N4CCC5C4CNC5

InChI

InChI=1S/C20H24FN3O3/c1-10-17-13(11-2-3-11)6-14(20(26)27)19(25)24(17)9-15(21)18(10)23-5-4-12-7-22-8-16(12)23/h6,9,11-13,16-17,22H,2-5,7-8H2,1H3,(H,26,27)

InChIKey

COOUDECDFIXJEA-UHFFFAOYSA-N

Compound name

8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)-1-cyclopropyl-7-fluoro-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]+	374.18746	191.9
[M+Na]+	396.16940	200.3
[M-H]-	372.17290	195.7
[M+NH4]+	391.21400	199.6
[M+K]+	412.14334	191.5
[M+H-H2O]+	356.17744	184.1
[M+HCOO]-	418.17838	199.9
[M+CH3COO]-	432.19403	198.9
[M+Na-2H]-	394.15485	184.7
[M]+	373.17963	188.4
[M]-	373.18073	188.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.18746

191.9

[M+Na]+

396.16940

200.3

[M-H]-

372.17290

195.7

[M+NH4]+

391.21400

199.6

[M+K]+

412.14334

191.5

[M+H-H2O]+

356.17744

184.1

[M+HCOO]-

418.17838

199.9

[M+CH3COO]-

432.19403

198.9

[M+Na-2H]-

394.15485

184.7

[M]+

373.17963

188.4

[M]-

373.18073

188.4

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

8-(3,3a,4,5,6,6a-hexahydro-2h-pyrrolo[3,4-b]pyrrol-1-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-1,9a-dihydroquinolizine-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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