PubChemLite - 8-[3-((r)-1-amino-2-hydroxy-ethyl)-pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-4h-quinolizine-3-carboxylic acid (C20H24FN3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H24FN3O4/c1-10-17-13(11-2-3-11)6-14(20(27)28)19(26)24(17)8-15(21)18(10)23-5-4-12(7-23)16(22)9-25/h6,8,11-12,16,25H,2-5,7,9,22H2,1H3,(H,27,28)/t12?,16-/m0/s1

InChIKey

XLCMAANEIXNMQJ-INSVYWFGSA-N

Compound name

8-[3-[(1R)-1-amino-2-hydroxyethyl]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]+	390.18236	188.3
[M+Na]+	412.16430	197.1
[M-H]-	388.16780	192.9
[M+NH4]+	407.20890	193.8
[M+K]+	428.13824	189.4
[M+H-H2O]+	372.17234	180.3
[M+HCOO]-	434.17328	201.3
[M+CH3COO]-	448.18893	223.8
[M+Na-2H]-	410.14975	183.6
[M]+	389.17453	188.3
[M]-	389.17563	188.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.18236

188.3

[M+Na]+

412.16430

197.1

[M-H]-

388.16780

192.9

[M+NH4]+

407.20890

193.8

[M+K]+

428.13824

189.4

[M+H-H2O]+

372.17234

180.3

[M+HCOO]-

434.17328

201.3

[M+CH3COO]-

448.18893

223.8

[M+Na-2H]-

410.14975

183.6

[M]+

389.17453

188.3

[M]-

389.17563

188.3

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

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