PubChemLite - N-cyano-1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-6,7-dimethoxy-n'-octyl-2(1h)-isoquinoline-carboximidamide (C30H42N4O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCN=C(NC#N)N1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC

InChI

InChI=1S/C30H42N4O4/c1-6-7-8-9-10-11-15-32-30(33-21-31)34-16-14-23-19-28(37-4)29(38-5)20-24(23)25(34)17-22-12-13-26(35-2)27(18-22)36-3/h12-13,18-20,25H,6-11,14-17H2,1-5H3,(H,32,33)

InChIKey

HLFJXQXFECJCAJ-UHFFFAOYSA-N

Compound name

N-cyano-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N'-octyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide

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]+	523.32788	228.3
[M+Na]+	545.30982	233.0
[M-H]-	521.31332	232.0
[M+NH4]+	540.35442	233.2
[M+K]+	561.28376	227.0
[M+H-H2O]+	505.31786	210.5
[M+HCOO]-	567.31880	242.4
[M+CH3COO]-	581.33445	261.7
[M+Na-2H]-	543.29527	225.5
[M]+	522.32005	229.4
[M]-	522.32115	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.32788

228.3

[M+Na]+

545.30982

233.0

[M-H]-

521.31332

232.0

[M+NH4]+

540.35442

233.2

[M+K]+

561.28376

227.0

[M+H-H2O]+

505.31786

210.5

[M+HCOO]-

567.31880

242.4

[M+CH3COO]-

581.33445

261.7

[M+Na-2H]-

543.29527

225.5

[M]+

522.32005

229.4

[M]-

522.32115

229.4

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

N-cyano-1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-6,7-dimethoxy-n'-octyl-2(1h)-isoquinoline-carboximidamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe