PubChemLite - 84218-38-2 (C27H28ClN3O2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(N(CCC2=C1)CNC3=CC(=CC=C3)Cl)CC4=CNC5=CC=CC=C54)OC

InChI

InChI=1S/C27H28ClN3O2/c1-32-26-13-18-10-11-31(17-30-21-7-5-6-20(28)14-21)25(23(18)15-27(26)33-2)12-19-16-29-24-9-4-3-8-22(19)24/h3-9,13-16,25,29-30H,10-12,17H2,1-2H3

InChIKey

VJEMUTOQHQQABF-UHFFFAOYSA-N

Compound name

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

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]+	462.19428	212.9
[M+Na]+	484.17622	220.8
[M-H]-	460.17972	220.1
[M+NH4]+	479.22082	222.2
[M+K]+	500.15016	211.7
[M+H-H2O]+	444.18426	201.6
[M+HCOO]-	506.18520	225.1
[M+CH3COO]-	520.20085	220.5
[M+Na-2H]-	482.16167	213.6
[M]+	461.18645	216.5
[M]-	461.18755	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.19428

212.9

[M+Na]+

484.17622

220.8

[M-H]-

460.17972

220.1

[M+NH4]+

479.22082

222.2

[M+K]+

500.15016

211.7

[M+H-H2O]+

444.18426

201.6

[M+HCOO]-

506.18520

225.1

[M+CH3COO]-

520.20085

220.5

[M+Na-2H]-

482.16167

213.6

[M]+

461.18645

216.5

[M]-

461.18755

216.5

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

84218-38-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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