PubChemLite - Dehydroemetine (C29H38N2O4)

Structural Information

Molecular Formula

SMILES

CCC1=C(C[C@H]2C3=CC(=C(C=C3CCN2C1)OC)OC)C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC

InChI

InChI=1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,24-25,30H,6-12,17H2,1-5H3/t24-,25+/m1/s1

InChIKey

XXLZPUYGHQWHRN-RPBOFIJWSA-N

Compound name

(11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine

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]+	479.29045	223.7
[M+Na]+	501.27239	227.7
[M-H]-	477.27589	226.8
[M+NH4]+	496.31699	230.6
[M+K]+	517.24633	221.6
[M+H-H2O]+	461.28043	210.8
[M+HCOO]-	523.28137	230.1
[M+CH3COO]-	537.29702	228.4
[M+Na-2H]-	499.25784	221.4
[M]+	478.28262	223.8
[M]-	478.28372	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.29045

223.7

[M+Na]+

501.27239

227.7

[M-H]-

477.27589

226.8

[M+NH4]+

496.31699

230.6

[M+K]+

517.24633

221.6

[M+H-H2O]+

461.28043

210.8

[M+HCOO]-

523.28137

230.1

[M+CH3COO]-

537.29702

228.4

[M+Na-2H]-

499.25784

221.4

[M]+

478.28262

223.8

[M]-

478.28372

223.8

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

Dehydroemetine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe