PubChemLite - Thalicarpine (C41H48N2O8)

Structural Information

Molecular Formula

SMILES

CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC)OC)OC

InChI

InChI=1S/C41H48N2O8/c1-42-12-10-23-16-32(44-3)34(46-5)20-27(23)29(42)15-26-19-33(45-4)36(48-7)22-31(26)51-37-18-25-14-30-39-24(11-13-43(30)2)17-38(49-8)41(50-9)40(39)28(25)21-35(37)47-6/h16-22,29-30H,10-15H2,1-9H3/t29-,30-/m0/s1

InChIKey

ZCTJIMXXSXQXRI-KYJUHHDHSA-N

Compound name

(6aS)-9-[2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4,5-dimethoxyphenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline

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]+	697.34834	280.8
[M+Na]+	719.33028	296.9
[M+NH4]+	714.37488	286.0
[M+K]+	735.30422	286.6
[M-H]-	695.33378	287.6
[M+Na-2H]-	717.31573	281.5
[M]+	696.34051	285.3
[M]-	696.34161	285.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

697.34834

280.8

[M+Na]+

719.33028

296.9

[M+NH4]+

714.37488

286.0

[M+K]+

735.30422

286.6

[M-H]-

695.33378

287.6

[M+Na-2H]-

717.31573

281.5

[M]+

696.34051

285.3

[M]-

696.34161

285.3

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

Thalicarpine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe