PubChemLite - Brn 0467596 (C29H34N2O5)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1CCCN2CCC3=C(C2)C=CC=C3NC(=O)C4=CC(=C(C(=C4)OC)OC)OC

InChI

InChI=1S/C29H34N2O5/c1-33-25-13-6-5-9-20(25)11-8-15-31-16-14-23-21(19-31)10-7-12-24(23)30-29(32)22-17-26(34-2)28(36-4)27(18-22)35-3/h5-7,9-10,12-13,17-18H,8,11,14-16,19H2,1-4H3,(H,30,32)

InChIKey

DIAXBNQNCVRDFJ-UHFFFAOYSA-N

Compound name

3,4,5-trimethoxy-N-[2-[3-(2-methoxyphenyl)propyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzamide

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]+	491.25405	222.8
[M+Na]+	513.23599	226.5
[M-H]-	489.23949	230.7
[M+NH4]+	508.28059	228.6
[M+K]+	529.20993	222.4
[M+H-H2O]+	473.24403	209.9
[M+HCOO]-	535.24497	239.3
[M+CH3COO]-	549.26062	245.5
[M+Na-2H]-	511.22144	221.7
[M]+	490.24622	227.4
[M]-	490.24732	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.25405

222.8

[M+Na]+

513.23599

226.5

[M-H]-

489.23949

230.7

[M+NH4]+

508.28059

228.6

[M+K]+

529.20993

222.4

[M+H-H2O]+

473.24403

209.9

[M+HCOO]-

535.24497

239.3

[M+CH3COO]-

549.26062

245.5

[M+Na-2H]-

511.22144

221.7

[M]+

490.24622

227.4

[M]-

490.24732

227.4

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

Brn 0467596

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe