PubChemLite - 84218-45-1 (C31H37N3O4)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CCNCN2CCC3=CC(=C(C=C3C2CC4=CNC5=CC=CC=C54)OC)OC)OC

InChI

InChI=1S/C31H37N3O4/c1-35-28-10-9-21(15-29(28)36-2)11-13-32-20-34-14-12-22-17-30(37-3)31(38-4)18-25(22)27(34)16-23-19-33-26-8-6-5-7-24(23)26/h5-10,15,17-19,27,32-33H,11-14,16,20H2,1-4H3

InChIKey

LZYMWFWBQOLODN-UHFFFAOYSA-N

Compound name

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

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]+	516.28568	229.3
[M+Na]+	538.26762	234.5
[M-H]-	514.27112	236.3
[M+NH4]+	533.31222	235.2
[M+K]+	554.24156	227.7
[M+H-H2O]+	498.27566	216.7
[M+HCOO]-	560.27660	244.6
[M+CH3COO]-	574.29225	235.3
[M+Na-2H]-	536.25307	228.1
[M]+	515.27785	234.5
[M]-	515.27895	234.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.28568

229.3

[M+Na]+

538.26762

234.5

[M-H]-

514.27112

236.3

[M+NH4]+

533.31222

235.2

[M+K]+

554.24156

227.7

[M+H-H2O]+

498.27566

216.7

[M+HCOO]-

560.27660

244.6

[M+CH3COO]-

574.29225

235.3

[M+Na-2H]-

536.25307

228.1

[M]+

515.27785

234.5

[M]-

515.27895

234.5

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

84218-45-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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