PubChemLite - Schembl7499245 (C23H24FN3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CCCC(C4)N5C=CC=C5

InChI

InChI=1S/C23H24FN3O3/c1-14-20-17(15-6-7-15)11-18(23(29)30)22(28)27(20)13-19(24)21(14)26-10-4-5-16(12-26)25-8-2-3-9-25/h2-3,8-9,11,13,15-16H,4-7,10,12H2,1H3,(H,29,30)

InChIKey

XFSFFFRBMAVUTG-UHFFFAOYSA-N

Compound name

1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(3-pyrrol-1-ylpiperidin-1-yl)quinolizine-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]+	410.18746	200.8
[M+Na]+	432.16940	211.0
[M-H]-	408.17290	208.5
[M+NH4]+	427.21400	204.8
[M+K]+	448.14334	202.3
[M+H-H2O]+	392.17744	190.0
[M+HCOO]-	454.17838	214.6
[M+CH3COO]-	468.19403	208.7
[M+Na-2H]-	430.15485	197.1
[M]+	409.17963	201.5
[M]-	409.18073	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.18746

200.8

[M+Na]+

432.16940

211.0

[M-H]-

408.17290

208.5

[M+NH4]+

427.21400

204.8

[M+K]+

448.14334

202.3

[M+H-H2O]+

392.17744

190.0

[M+HCOO]-

454.17838

214.6

[M+CH3COO]-

468.19403

208.7

[M+Na-2H]-

430.15485

197.1

[M]+

409.17963

201.5

[M]-

409.18073

201.5

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

Schembl7499245

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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