PubChemLite - 162829-90-5 (C18H20FN3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CC[C@@H](C4)N

InChI

InChI=1S/C18H20FN3O3/c1-9-15-12(10-2-3-10)6-13(18(24)25)17(23)22(15)8-14(19)16(9)21-5-4-11(20)7-21/h6,8,10-11H,2-5,7,20H2,1H3,(H,24,25)/t11-/m0/s1

InChIKey

AUUKUAHPMHVZJL-NSHDSACASA-N

Compound name

8-[(3S)-3-aminopyrrolidin-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]+	346.15614	182.3
[M+Na]+	368.13808	194.3
[M+NH4]+	363.18268	188.5
[M+K]+	384.11202	192.3
[M-H]-	344.14158	191.1
[M+Na-2H]-	366.12353	187.7
[M]+	345.14831	187.3
[M]-	345.14941	187.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

346.15614

182.3

[M+Na]+

368.13808

194.3

[M+NH4]+

363.18268

188.5

[M+K]+

384.11202

192.3

[M-H]-

344.14158

191.1

[M+Na-2H]-

366.12353

187.7

[M]+

345.14831

187.3

[M]-

345.14941

187.3

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

162829-90-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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