PubChemLite - 486427-17-2 (C26H26ClNO5)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)OCC2C3=CC(=C(C=C3CCN2C(=O)C4=CC(=CC=C4)Cl)OC)OC

InChI

InChI=1S/C26H26ClNO5/c1-30-20-7-9-21(10-8-20)33-16-23-22-15-25(32-3)24(31-2)14-17(22)11-12-28(23)26(29)18-5-4-6-19(27)13-18/h4-10,13-15,23H,11-12,16H2,1-3H3

InChIKey

VYMILMYEENZHAR-UHFFFAOYSA-N

Compound name

(3-chlorophenyl)-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

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]+	468.15724	211.8
[M+Na]+	490.13918	228.5
[M+NH4]+	485.18378	219.0
[M+K]+	506.11312	219.1
[M-H]-	466.14268	218.0
[M+Na-2H]-	488.12463	219.7
[M]+	467.14941	216.4
[M]-	467.15051	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.15724

211.8

[M+Na]+

490.13918

228.5

[M+NH4]+

485.18378

219.0

[M+K]+

506.11312

219.1

[M-H]-

466.14268

218.0

[M+Na-2H]-

488.12463

219.7

[M]+

467.14941

216.4

[M]-

467.15051

216.4

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

486427-17-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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