PubChemLite - [r-(r*,s*)]-5-(6,8-dihydro-8-oxofuro[3,4-e]-1,3-benzodioxol-6-yl)-5,6,7,8-tetrahydro-6,6-dimethyl-1,3-dioxolo[4,5-g]isoquinolinium iodide (C21H20NO6)

Structural Information

Molecular Formula

SMILES

C[N+]1(CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3)C

InChI

InChI=1S/C21H20NO6/c1-22(2)6-5-11-7-15-16(26-9-25-15)8-13(11)18(22)19-12-3-4-14-20(27-10-24-14)17(12)21(23)28-19/h3-4,7-8,18-19H,5-6,9-10H2,1-2H3/q+1/t18-,19+/m0/s1

InChIKey

WDIQXKYUSINZME-RBUKOAKNSA-N

Compound name

(6R)-6-[(5S)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-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]+	383.13634	182.5
[M+Na]+	405.11828	191.9
[M-H]-	381.12178	195.1
[M+NH4]+	400.16288	197.1
[M+K]+	421.09222	187.3
[M+H-H2O]+	365.12632	182.0
[M+HCOO]-	427.12726	192.7
[M+CH3COO]-	441.14291	193.8
[M+Na-2H]-	403.10373	185.5
[M]+	382.12851	186.5
[M]-	382.12961	186.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.13634

182.5

[M+Na]+

405.11828

191.9

[M-H]-

381.12178

195.1

[M+NH4]+

400.16288

197.1

[M+K]+

421.09222

187.3

[M+H-H2O]+

365.12632

182.0

[M+HCOO]-

427.12726

192.7

[M+CH3COO]-

441.14291

193.8

[M+Na-2H]-

403.10373

185.5

[M]+

382.12851

186.5

[M]-

382.12961

186.5

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

[r-(r,s)]-5-(6,8-dihydro-8-oxofuro[3,4-e]-1,3-benzodioxol-6-yl)-5,6,7,8-tetrahydro-6,6-dimethyl-1,3-dioxolo[4,5-g]isoquinolinium iodide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe