PubChemLite - Secoisotetrandrine (C38H40N2O8)

Structural Information

Molecular Formula

SMILES

CN1CCC2=CC(=C(C(=C2C1CC3=CC(=C(C=C3)OC)OC4=CC=C(C=C4)C=O)OC5=C(C=C6CCN(C(=O)C6=C5)C)OC)OC)OC

InChI

InChI=1S/C38H40N2O8/c1-39-15-14-26-20-34(45-5)36(46-6)37(48-33-21-28-25(19-31(33)44-4)13-16-40(2)38(28)42)35(26)29(39)17-24-9-12-30(43-3)32(18-24)47-27-10-7-23(22-41)8-11-27/h7-12,18-22,29H,13-17H2,1-6H3

InChIKey

RMEYIAJCROYLDU-UHFFFAOYSA-N

Compound name

4-[5-[[6,7-dimethoxy-8-[(6-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]benzaldehyde

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]+	653.28572	266.2
[M+Na]+	675.26766	270.3
[M-H]-	651.27116	276.3
[M+NH4]+	670.31226	264.3
[M+K]+	691.24160	266.9
[M+H-H2O]+	635.27570	248.7
[M+HCOO]-	697.27664	274.9
[M+CH3COO]-	711.29229	276.7
[M+Na-2H]-	673.25311	260.2
[M]+	652.27789	273.1
[M]-	652.27899	273.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.28572

266.2

[M+Na]+

675.26766

270.3

[M-H]-

651.27116

276.3

[M+NH4]+

670.31226

264.3

[M+K]+

691.24160

266.9

[M+H-H2O]+

635.27570

248.7

[M+HCOO]-

697.27664

274.9

[M+CH3COO]-

711.29229

276.7

[M+Na-2H]-

673.25311

260.2

[M]+

652.27789

273.1

[M]-

652.27899

273.1

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

Secoisotetrandrine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe