PubChemLite - 84218-46-2 (C26H28N4O2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(N(CCC2=C1)CNC3=CC=CC=N3)CC4=CNC5=CC=CC=C54)OC

InChI

InChI=1S/C26H28N4O2/c1-31-24-14-18-10-12-30(17-29-26-9-5-6-11-27-26)23(21(18)15-25(24)32-2)13-19-16-28-22-8-4-3-7-20(19)22/h3-9,11,14-16,23,28H,10,12-13,17H2,1-2H3,(H,27,29)

InChIKey

NHNYUZCMDKOVGM-UHFFFAOYSA-N

Compound name

N-[[1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyridin-2-amine

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]+	429.22850	204.3
[M+Na]+	451.21044	210.9
[M-H]-	427.21394	210.3
[M+NH4]+	446.25504	212.3
[M+K]+	467.18438	202.7
[M+H-H2O]+	411.21848	191.9
[M+HCOO]-	473.21942	220.1
[M+CH3COO]-	487.23507	211.7
[M+Na-2H]-	449.19589	207.0
[M]+	428.22067	205.1
[M]-	428.22177	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.22850

204.3

[M+Na]+

451.21044

210.9

[M-H]-

427.21394

210.3

[M+NH4]+

446.25504

212.3

[M+K]+

467.18438

202.7

[M+H-H2O]+

411.21848

191.9

[M+HCOO]-

473.21942

220.1

[M+CH3COO]-

487.23507

211.7

[M+Na-2H]-

449.19589

207.0

[M]+

428.22067

205.1

[M]-

428.22177

205.1

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

84218-46-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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