CID 23628183

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

Structural Information

Molecular Formula
C30H42N4O4
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

compound 2d structure
1
Annotation Hits

15
References

0
Patents

522.3206 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.