PubChemLite - Isoliensinin (C37H42N2O6)

Structural Information

Molecular Formula

SMILES

CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)OC

InChI

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

InChIKey

AJPXZTKPPINUKN-UHFFFAOYSA-N

Compound name

1-[[4-hydroxy-3-[[6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

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	258.0
[M+Na]+	633.29348	261.4
[M-H]-	609.29698	265.6
[M+NH4]+	628.33808	257.0
[M+K]+	649.26742	255.8
[M+H-H2O]+	593.30152	241.9
[M+HCOO]-	655.30246	264.0
[M+CH3COO]-	669.31811	260.4
[M+Na-2H]-	631.27893	252.1
[M]+	610.30371	259.9
[M]-	610.30481	259.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.31154

258.0

[M+Na]+

633.29348

261.4

[M-H]-

609.29698

265.6

[M+NH4]+

628.33808

257.0

[M+K]+

649.26742

255.8

[M+H-H2O]+

593.30152

241.9

[M+HCOO]-

655.30246

264.0

[M+CH3COO]-

669.31811

260.4

[M+Na-2H]-

631.27893

252.1

[M]+

610.30371

259.9

[M]-

610.30481

259.9

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

Isoliensinin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe