O-methyldauricine (C39H46N2O6)

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=C6CCN5C)OC)OC)OC)OC)OC

InChI

InChI=1S/C39H46N2O6/c1-40-16-14-27-21-35(43-4)37(45-6)23-30(27)32(40)18-25-8-11-29(12-9-25)47-39-20-26(10-13-34(39)42-3)19-33-31-24-38(46-7)36(44-5)22-28(31)15-17-41(33)2/h8-13,20-24,32-33H,14-19H2,1-7H3/t32-,33-/m1/s1

InChIKey

UHYCXSGUNAWVBW-CZNDPXEESA-N

Compound name

(1R)-1-[[4-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline

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]+	639.342876	267.9
[M+Na]+	661.324818	271.1
[M-H]-	637.328324	277.4
[M+NH4]+	656.369423	266.8
[M+K]+	677.298758	266.3
[M+H-H2O]+	621.332860	250.3
[M+HCOO]-	683.333801	275.9
[M+CH3COO]-	697.349451	274.4
[M+Na-2H]-	659.310266	261.2
[M]+	638.33505142	273.2
[M]-	638.33614858	273.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.342876

267.9

[M+Na]+

661.324818

271.1

[M-H]-

637.328324

277.4

[M+NH4]+

656.369423

266.8

[M+K]+

677.298758

266.3

[M+H-H2O]+

621.332860

250.3

[M+HCOO]-

683.333801

275.9

[M+CH3COO]-

697.349451

274.4

[M+Na-2H]-

659.310266

261.2

[M]+

638.33505142

273.2

[M]-

638.33614858

273.2

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

O-methyldauricine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe