PubChemLite - Bicuculline (C20H17NO6)

Structural Information

Molecular Formula

SMILES

CN1CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3

InChI

InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1

InChIKey

IYGYMKDQCDOMRE-ZWKOTPCHSA-N

Compound name

(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one

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]+	368.11288	177.9
[M+Na]+	390.09482	187.3
[M-H]-	366.09832	190.4
[M+NH4]+	385.13942	191.3
[M+K]+	406.06876	188.4
[M+H-H2O]+	350.10286	175.6
[M+HCOO]-	412.10380	189.1
[M+CH3COO]-	426.11945	189.6
[M+Na-2H]-	388.08027	177.5
[M]+	367.10505	183.1
[M]-	367.10615	183.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

368.11288

177.9

[M+Na]+

390.09482

187.3

[M-H]-

366.09832

190.4

[M+NH4]+

385.13942

191.3

[M+K]+

406.06876

188.4

[M+H-H2O]+

350.10286

175.6

[M+HCOO]-

412.10380

189.1

[M+CH3COO]-

426.11945

189.6

[M+Na-2H]-

388.08027

177.5

[M]+

367.10505

183.1

[M]-

367.10615

183.1

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

Bicuculline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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