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]+ 442.24892 210.3
[M+Na]+ 464.23086 217.0
[M-H]- 440.23436 217.7
[M+NH4]+ 459.27546 219.4
[M+K]+ 480.20480 208.7
[M+H-H2O]+ 424.23890 198.6
[M+HCOO]- 486.23984 226.7
[M+CH3COO]- 500.25549 217.9
[M+Na-2H]- 462.21631 211.0
[M]+ 441.24109 211.6
[M]- 441.24219 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.