CID 38371

Brn 0464561

Structural Information

Molecular Formula
C28H30N2O4
SMILES
COC1=C(C=C(C=C1)C(C2=NC=CC3=CC(=C(C=C32)OC)OC)NCCC4=CC=CC=C4)OC
InChI
InChI=1S/C28H30N2O4/c1-31-23-11-10-21(17-24(23)32-2)27(29-14-12-19-8-6-5-7-9-19)28-22-18-26(34-4)25(33-3)16-20(22)13-15-30-28/h5-11,13,15-18,27,29H,12,14H2,1-4H3
InChIKey
AKRAYSGCOJUJFQ-UHFFFAOYSA-N
Compound name
N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.22055 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.22783 215.2
[M+Na]+ 481.20977 220.4
[M-H]- 457.21327 223.7
[M+NH4]+ 476.25437 222.3
[M+K]+ 497.18371 215.7
[M+H-H2O]+ 441.21781 202.4
[M+HCOO]- 503.21875 234.5
[M+CH3COO]- 517.23440 239.6
[M+Na-2H]- 479.19522 217.0
[M]+ 458.22000 221.1
[M]- 458.22110 221.1
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.