PubChemLite - (+/-)-1-cyclopropyl-7-fluoro-9-methyl-8-(1-methyl-1,2,3,5,7,7a-hexahydro-pyrrolo[3,4-b]pyridin-6-yl)-4-oxo-4h-quinolizine-3-carboxylic acid (C22H24FN3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CC5C(=CCCN5C)C4

InChI

InChI=1S/C22H24FN3O3/c1-12-19-15(13-5-6-13)8-16(22(28)29)21(27)26(19)10-17(23)20(12)25-9-14-4-3-7-24(2)18(14)11-25/h4,8,10,13,18H,3,5-7,9,11H2,1-2H3,(H,28,29)

InChIKey

YELYZZSSETVMRK-UHFFFAOYSA-N

Compound name

1-cyclopropyl-7-fluoro-9-methyl-8-(1-methyl-3,5,7,7a-tetrahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-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]+	398.18746	201.7
[M+Na]+	420.16940	212.3
[M-H]-	396.17290	207.1
[M+NH4]+	415.21400	207.6
[M+K]+	436.14334	203.4
[M+H-H2O]+	380.17744	191.8
[M+HCOO]-	442.17838	212.4
[M+CH3COO]-	456.19403	209.2
[M+Na-2H]-	418.15485	197.2
[M]+	397.17963	202.4
[M]-	397.18073	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.18746

201.7

[M+Na]+

420.16940

212.3

[M-H]-

396.17290

207.1

[M+NH4]+

415.21400

207.6

[M+K]+

436.14334

203.4

[M+H-H2O]+

380.17744

191.8

[M+HCOO]-

442.17838

212.4

[M+CH3COO]-

456.19403

209.2

[M+Na-2H]-

418.15485

197.2

[M]+

397.17963

202.4

[M]-

397.18073

202.4

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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