PubChemLite - Tariquidar (C38H38N4O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2CN(CCC2=C1)CCC3=CC=C(C=C3)NC(=O)C4=CC(=C(C=C4NC(=O)C5=CC6=CC=CC=C6N=C5)OC)OC)OC

InChI

InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)

InChIKey

LGGHDPFKSSRQNS-UHFFFAOYSA-N

Compound name

N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide

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]+	647.28638	257.3
[M+Na]+	669.26832	258.5
[M-H]-	645.27182	266.9
[M+NH4]+	664.31292	254.5
[M+K]+	685.24226	254.3
[M+H-H2O]+	629.27636	240.6
[M+HCOO]-	691.27730	269.3
[M+CH3COO]-	705.29295	259.7
[M+Na-2H]-	667.25377	256.3
[M]+	646.27855	260.5
[M]-	646.27965	260.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.28638

257.3

[M+Na]+

669.26832

258.5

[M-H]-

645.27182

266.9

[M+NH4]+

664.31292

254.5

[M+K]+

685.24226

254.3

[M+H-H2O]+

629.27636

240.6

[M+HCOO]-

691.27730

269.3

[M+CH3COO]-

705.29295

259.7

[M+Na-2H]-

667.25377

256.3

[M]+

646.27855

260.5

[M]-

646.27965

260.5

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

Tariquidar

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe