PubChemLite - (+/-)-8-((3as,6as)-3a-aminomethyl-tetrahydro-furo[3,4-c]pyrrol-5-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-4h-quinolizine-3-carboxylic acid (C21H24FN3O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4C[C@H]5COC[C@]5(C4)CN

InChI

InChI=1S/C21H24FN3O4/c1-11-17-14(12-2-3-12)4-15(20(27)28)19(26)25(17)6-16(22)18(11)24-5-13-7-29-10-21(13,8-23)9-24/h4,6,12-13H,2-3,5,7-10,23H2,1H3,(H,27,28)/t13-,21+/m0/s1

InChIKey

DWKHLDHQNZXHSG-YEJXKQKISA-N

Compound name

8-[(3aS,6aS)-3a-(aminomethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-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]+	402.18236	191.4
[M+Na]+	424.16430	201.7
[M-H]-	400.16780	198.9
[M+NH4]+	419.20890	200.4
[M+K]+	440.13824	195.6
[M+H-H2O]+	384.17234	184.9
[M+HCOO]-	446.17328	203.8
[M+CH3COO]-	460.18893	200.3
[M+Na-2H]-	422.14975	188.3
[M]+	401.17453	193.5
[M]-	401.17563	193.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.18236

191.4

[M+Na]+

424.16430

201.7

[M-H]-

400.16780

198.9

[M+NH4]+

419.20890

200.4

[M+K]+

440.13824

195.6

[M+H-H2O]+

384.17234

184.9

[M+HCOO]-

446.17328

203.8

[M+CH3COO]-

460.18893

200.3

[M+Na-2H]-

422.14975

188.3

[M]+

401.17453

193.5

[M]-

401.17563

193.5

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

(+/-)-8-((3as,6as)-3a-aminomethyl-tetrahydro-furo[3,4-c]pyrrol-5-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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