PubChemLite - Dauricine (C38H44N2O6)

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)O)OC)OC

InChI

InChI=1S/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1

InChIKey

AQASRZOCERRGBL-ROJLCIKYSA-N

Compound name

4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]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]+	625.32723	263.0
[M+Na]+	647.30917	266.3
[M-H]-	623.31267	271.5
[M+NH4]+	642.35377	261.9
[M+K]+	663.28311	261.0
[M+H-H2O]+	607.31721	246.1
[M+HCOO]-	669.31815	269.9
[M+CH3COO]-	683.33380	265.4
[M+Na-2H]-	645.29462	256.7
[M]+	624.31940	266.5
[M]-	624.32050	266.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.32723

263.0

[M+Na]+

647.30917

266.3

[M-H]-

623.31267

271.5

[M+NH4]+

642.35377

261.9

[M+K]+

663.28311

261.0

[M+H-H2O]+

607.31721

246.1

[M+HCOO]-

669.31815

269.9

[M+CH3COO]-

683.33380

265.4

[M+Na-2H]-

645.29462

256.7

[M]+

624.31940

266.5

[M]-

624.32050

266.5

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

Dauricine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe