PubChemLite - Brn 0465384 (C28H32N2O4)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)NC2=CC=CC3=C2CCN(C3)CCCC4=CC=CC=C4

InChI

InChI=1S/C28H32N2O4/c1-32-25-17-22(18-26(33-2)27(25)34-3)28(31)29-24-13-7-12-21-19-30(16-14-23(21)24)15-8-11-20-9-5-4-6-10-20/h4-7,9-10,12-13,17-18H,8,11,14-16,19H2,1-3H3,(H,29,31)

InChIKey

SNIORNWFLWALNX-UHFFFAOYSA-N

Compound name

3,4,5-trimethoxy-N-[2-(3-phenylpropyl)-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]+	461.24348	215.3
[M+Na]+	483.22542	218.9
[M-H]-	459.22892	223.1
[M+NH4]+	478.27002	222.2
[M+K]+	499.19936	213.9
[M+H-H2O]+	443.23346	202.7
[M+HCOO]-	505.23440	232.0
[M+CH3COO]-	519.25005	239.2
[M+Na-2H]-	481.21087	215.3
[M]+	460.23565	217.8
[M]-	460.23675	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.24348

215.3

[M+Na]+

483.22542

218.9

[M-H]-

459.22892

223.1

[M+NH4]+

478.27002

222.2

[M+K]+

499.19936

213.9

[M+H-H2O]+

443.23346

202.7

[M+HCOO]-

505.23440

232.0

[M+CH3COO]-

519.25005

239.2

[M+Na-2H]-

481.21087

215.3

[M]+

460.23565

217.8

[M]-

460.23675

217.8

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

Brn 0465384

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe