Decumbensine (C20H19NO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H19NO6/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/h2-3,6-7,17-18,20,22H,4-5,8-9H2,1H3/t17-,18+,20-/m0/s1

InChIKey

YMHFBUOKLSWOQF-NSHGMRRFSA-N

Compound name

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

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]+	370.128526	178.3
[M+Na]+	392.110468	187.1
[M-H]-	368.113974	189.6
[M+NH4]+	387.155073	191.2
[M+K]+	408.084408	188.0
[M+H-H2O]+	352.118510	176.2
[M+HCOO]-	414.119451	187.9
[M+CH3COO]-	428.135101	189.4
[M+Na-2H]-	390.095916	177.8
[M]+	369.12070142	182.7
[M]-	369.12179858	182.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

370.128526

178.3

[M+Na]+

392.110468

187.1

[M-H]-

368.113974

189.6

[M+NH4]+

387.155073

191.2

[M+K]+

408.084408

188.0

[M+H-H2O]+

352.118510

176.2

[M+HCOO]-

414.119451

187.9

[M+CH3COO]-

428.135101

189.4

[M+Na-2H]-

390.095916

177.8

[M]+

369.12070142

182.7

[M]-

369.12179858

182.7

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

Decumbensine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe