PubChemLite - 8-[3-((r)-1-amino-2-methoxy-ethyl)-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](COC)N

InChI

InChI=1S/C21H26FN3O4/c1-11-18-14(12-3-4-12)7-15(21(27)28)20(26)25(18)9-16(22)19(11)24-6-5-13(8-24)17(23)10-29-2/h7,9,12-13,17H,3-6,8,10,23H2,1-2H3,(H,27,28)/t13?,17-/m0/s1

InChIKey

YSYLUGOMGQJFOO-RUINGEJQSA-N

Compound name

8-[3-[(1R)-1-amino-2-methoxyethyl]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	193.8
[M+Na]+	426.17995	202.6
[M-H]-	402.18345	199.5
[M+NH4]+	421.22455	199.4
[M+K]+	442.15389	195.4
[M+H-H2O]+	386.18799	185.3
[M+HCOO]-	448.18893	207.9
[M+CH3COO]-	462.20458	228.6
[M+Na-2H]-	424.16540	188.9
[M]+	403.19018	195.7
[M]-	403.19128	195.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.19801

193.8

[M+Na]+

426.17995

202.6

[M-H]-

402.18345

199.5

[M+NH4]+

421.22455

199.4

[M+K]+

442.15389

195.4

[M+H-H2O]+

386.18799

185.3

[M+HCOO]-

448.18893

207.9

[M+CH3COO]-

462.20458

228.6

[M+Na-2H]-

424.16540

188.9

[M]+

403.19018

195.7

[M]-

403.19128

195.7

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-methoxy-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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