PubChemLite - 2-benzyl-7-benzyloxy-1-[(4-chlorophenyl)methyl]-6-methoxy-3,4-dihydro-1h-isoquinoline (C31H30ClNO2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(N(CCC2=C1)CC3=CC=CC=C3)CC4=CC=C(C=C4)Cl)OCC5=CC=CC=C5

InChI

InChI=1S/C31H30ClNO2/c1-34-30-19-26-16-17-33(21-24-8-4-2-5-9-24)29(18-23-12-14-27(32)15-13-23)28(26)20-31(30)35-22-25-10-6-3-7-11-25/h2-15,19-20,29H,16-18,21-22H2,1H3

InChIKey

ZTJKGXWYXGZWPY-UHFFFAOYSA-N

Compound name

2-benzyl-1-[(4-chlorophenyl)methyl]-6-methoxy-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline

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]+	484.20378	223.1
[M+Na]+	506.18572	228.6
[M-H]-	482.18922	233.1
[M+NH4]+	501.23032	229.8
[M+K]+	522.15966	219.7
[M+H-H2O]+	466.19376	209.2
[M+HCOO]-	528.19470	234.6
[M+CH3COO]-	542.21035	229.6
[M+Na-2H]-	504.17117	222.9
[M]+	483.19595	225.1
[M]-	483.19705	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.20378

223.1

[M+Na]+

506.18572

228.6

[M-H]-

482.18922

233.1

[M+NH4]+

501.23032

229.8

[M+K]+

522.15966

219.7

[M+H-H2O]+

466.19376

209.2

[M+HCOO]-

528.19470

234.6

[M+CH3COO]-

542.21035

229.6

[M+Na-2H]-

504.17117

222.9

[M]+

483.19595

225.1

[M]-

483.19705

225.1

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

2-benzyl-7-benzyloxy-1-[(4-chlorophenyl)methyl]-6-methoxy-3,4-dihydro-1h-isoquinoline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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