CID 55222

6,7-dimethoxy-1-(3-indolylmethyl)-2-((p-toluidino)methyl)-1,2,3,4-tetrahydroisoquinoline

Structural Information

Molecular Formula
C28H31N3O2
SMILES
CC1=CC=C(C=C1)NCN2CCC3=CC(=C(C=C3C2CC4=CNC5=CC=CC=C54)OC)OC
InChI
InChI=1S/C28H31N3O2/c1-19-8-10-22(11-9-19)30-18-31-13-12-20-15-27(32-2)28(33-3)16-24(20)26(31)14-21-17-29-25-7-5-4-6-23(21)25/h4-11,15-17,26,29-30H,12-14,18H2,1-3H3
InChIKey
YLPFJTKMEWVEEX-UHFFFAOYSA-N
Compound name
N-[[1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.24164 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.248916 210.3
[M+Na]+ 464.230858 217.0
[M-H]- 440.234364 217.7
[M+NH4]+ 459.275463 219.4
[M+K]+ 480.204798 208.7
[M+H-H2O]+ 424.238900 198.6
[M+HCOO]- 486.239841 226.7
[M+CH3COO]- 500.255491 217.9
[M+Na-2H]- 462.216306 211.0
[M]+ 441.24109142 211.6
[M]- 441.24218858 211.6
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.