PubChemLite - 2-benzyl-7-benzyloxy-1-[(4-bromophenyl)methyl]-6-methoxy-3,4-dihydro-1h-isoquinoline (C31H30BrNO2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H30BrNO2/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

RBTKBZRBYNVCTP-UHFFFAOYSA-N

Compound name

2-benzyl-1-[(4-bromophenyl)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]+	528.15328	229.0
[M+Na]+	550.13522	235.4
[M-H]-	526.13872	241.0
[M+NH4]+	545.17982	237.1
[M+K]+	566.10916	222.1
[M+H-H2O]+	510.14326	222.8
[M+HCOO]-	572.14420	242.7
[M+CH3COO]-	586.15985	236.8
[M+Na-2H]-	548.12067	229.6
[M]+	527.14545	246.6
[M]-	527.14655	246.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.15328

229.0

[M+Na]+

550.13522

235.4

[M-H]-

526.13872

241.0

[M+NH4]+

545.17982

237.1

[M+K]+

566.10916

222.1

[M+H-H2O]+

510.14326

222.8

[M+HCOO]-

572.14420

242.7

[M+CH3COO]-

586.15985

236.8

[M+Na-2H]-

548.12067

229.6

[M]+

527.14545

246.6

[M]-

527.14655

246.6

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-bromophenyl)methyl]-6-methoxy-3,4-dihydro-1h-isoquinoline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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