PubChemLite - 8-[3-((s)-1-amino-3-methylsulfanyl-propyl)-pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-4h-quinolizine-3-carboxylic acid (C22H28FN3O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CCC(C4)[C@H](CCSC)N

InChI

InChI=1S/C22H28FN3O3S/c1-12-19-15(13-3-4-13)9-16(22(28)29)21(27)26(19)11-17(23)20(12)25-7-5-14(10-25)18(24)6-8-30-2/h9,11,13-14,18H,3-8,10,24H2,1-2H3,(H,28,29)/t14?,18-/m0/s1

InChIKey

WVCVICDNJDYNFT-IBYPIGCZSA-N

Compound name

8-[3-[(1S)-1-amino-3-methylsulfanylpropyl]pyrrolidin-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]+	434.19081	196.3
[M+Na]+	456.17275	204.5
[M-H]-	432.17625	201.4
[M+NH4]+	451.21735	201.4
[M+K]+	472.14669	196.3
[M+H-H2O]+	416.18079	188.4
[M+HCOO]-	478.18173	205.3
[M+CH3COO]-	492.19738	232.3
[M+Na-2H]-	454.15820	189.7
[M]+	433.18298	199.6
[M]-	433.18408	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.19081

196.3

[M+Na]+

456.17275

204.5

[M-H]-

432.17625

201.4

[M+NH4]+

451.21735

201.4

[M+K]+

472.14669

196.3

[M+H-H2O]+

416.18079

188.4

[M+HCOO]-

478.18173

205.3

[M+CH3COO]-

492.19738

232.3

[M+Na-2H]-

454.15820

189.7

[M]+

433.18298

199.6

[M]-

433.18408

199.6

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

8-[3-((s)-1-amino-3-methylsulfanyl-propyl)-pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-4h-quinolizine-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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