PubChemLite - Encequidar (C38H36N6O7)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2CN(CCC2=C1)CCC3=CC=C(C=C3)N4N=C(N=N4)C5=CC(=C(C=C5NC(=O)C6=CC(=O)C7=CC=CC=C7O6)OC)OC)OC

InChI

InChI=1S/C38H36N6O7/c1-47-32-17-24-14-16-43(22-25(24)18-33(32)48-2)15-13-23-9-11-26(12-10-23)44-41-37(40-42-44)28-19-34(49-3)35(50-4)20-29(28)39-38(46)36-21-30(45)27-7-5-6-8-31(27)51-36/h5-12,17-21H,13-16,22H2,1-4H3,(H,39,46)

InChIKey

AHJUHHDDCJQACA-UHFFFAOYSA-N

Compound name

N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-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]+	689.27178	269.8
[M+Na]+	711.25372	287.5
[M+NH4]+	706.29832	272.2
[M+K]+	727.22766	281.1
[M-H]-	687.25722	279.2
[M+Na-2H]-	709.23917	277.0
[M]+	688.26395	275.1
[M]-	688.26505	275.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

689.27178

269.8

[M+Na]+

711.25372

287.5

[M+NH4]+

706.29832

272.2

[M+K]+

727.22766

281.1

[M-H]-

687.25722

279.2

[M+Na-2H]-

709.23917

277.0

[M]+

688.26395

275.1

[M]-

688.26505

275.1

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

Encequidar

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe