CID 3069005

84218-39-3

Structural Information

Molecular Formula
C27H28ClN3O2
SMILES
COC1=C(C=C2C(N(CCC2=C1)CNC3=CC=C(C=C3)Cl)CC4=CNC5=CC=CC=C54)OC
InChI
InChI=1S/C27H28ClN3O2/c1-32-26-14-18-11-12-31(17-30-21-9-7-20(28)8-10-21)25(23(18)15-27(26)33-2)13-19-16-29-24-6-4-3-5-22(19)24/h3-10,14-16,25,29-30H,11-13,17H2,1-2H3
InChIKey
WEXSNCVYCSJXRH-UHFFFAOYSA-N
Compound name
4-chloro-N-[[1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.187 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.19428 215.4
[M+Na]+ 484.17622 232.4
[M+NH4]+ 479.22082 223.8
[M+K]+ 500.15016 222.9
[M-H]- 460.17972 222.7
[M+Na-2H]- 482.16167 223.3
[M]+ 461.18645 220.4
[M]- 461.18755 220.4
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.