PubChemLite - Egenine (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]+	370.12853	180.7
[M+Na]+	392.11047	193.1
[M+NH4]+	387.15507	189.0
[M+K]+	408.08441	194.9
[M-H]-	368.11397	190.2
[M+Na-2H]-	390.09592	178.4
[M]+	369.12070	185.3
[M]-	369.12180	185.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

370.12853

180.7

[M+Na]+

392.11047

193.1

[M+NH4]+

387.15507

189.0

[M+K]+

408.08441

194.9

[M-H]-

368.11397

190.2

[M+Na-2H]-

390.09592

178.4

[M]+

369.12070

185.3

[M]-

369.12180

185.3

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

Egenine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe