PubChemLite - N-desmethyldauricine (C37H42N2O6)

Structural Information

Molecular Formula

SMILES

CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5)OC)OC)O)OC)OC

InChI

InChI=1S/C37H42N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-23-6-9-27(10-7-23)45-33-18-24(8-11-32(33)40)16-30-28-21-36(43-4)34(41-2)19-25(28)12-14-38-30/h6-11,18-22,30-31,38,40H,12-17H2,1-5H3/t30-,31-/m1/s1

InChIKey

BHWMRBGNDAWZAO-FIRIVFDPSA-N

Compound name

2-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol

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]+	611.31154	256.5
[M+Na]+	633.29348	259.0
[M-H]-	609.29698	263.6
[M+NH4]+	628.33808	255.1
[M+K]+	649.26742	253.2
[M+H-H2O]+	593.30152	240.2
[M+HCOO]-	655.30246	262.5
[M+CH3COO]-	669.31811	258.6
[M+Na-2H]-	631.27893	251.3
[M]+	610.30371	257.8
[M]-	610.30481	257.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.31154

256.5

[M+Na]+

633.29348

259.0

[M-H]-

609.29698

263.6

[M+NH4]+

628.33808

255.1

[M+K]+

649.26742

253.2

[M+H-H2O]+

593.30152

240.2

[M+HCOO]-

655.30246

262.5

[M+CH3COO]-

669.31811

258.6

[M+Na-2H]-

631.27893

251.3

[M]+

610.30371

257.8

[M]-

610.30481

257.8

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

N-desmethyldauricine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe