PubChemLite - 8-[3-((1r,2r)-1-amino-2-hydroxy-propyl)-pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-4h-quinolizine-3-carboxylic acid (C21H26FN3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H26FN3O4/c1-10-18-14(12-3-4-12)7-15(21(28)29)20(27)25(18)9-16(22)19(10)24-6-5-13(8-24)17(23)11(2)26/h7,9,11-13,17,26H,3-6,8,23H2,1-2H3,(H,28,29)/t11-,13?,17+/m1/s1

InChIKey

XPSKESFJJIGSQS-HVEMNHCWSA-N

Compound name

8-[3-[(1R,2R)-1-amino-2-hydroxypropyl]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]+	404.19801	191.0
[M+Na]+	426.17995	199.1
[M-H]-	402.18345	195.6
[M+NH4]+	421.22455	196.0
[M+K]+	442.15389	191.9
[M+H-H2O]+	386.18799	183.3
[M+HCOO]-	448.18893	202.9
[M+CH3COO]-	462.20458	227.6
[M+Na-2H]-	424.16540	185.1
[M]+	403.19018	190.9
[M]-	403.19128	190.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.19801

191.0

[M+Na]+

426.17995

199.1

[M-H]-

402.18345

195.6

[M+NH4]+

421.22455

196.0

[M+K]+

442.15389

191.9

[M+H-H2O]+

386.18799

183.3

[M+HCOO]-

448.18893

202.9

[M+CH3COO]-

462.20458

227.6

[M+Na-2H]-

424.16540

185.1

[M]+

403.19018

190.9

[M]-

403.19128

190.9

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

8-[3-((1r,2r)-1-amino-2-hydroxy-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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