CID 3069003

84218-36-0

Structural Information

Molecular Formula
C27H29N3O2
SMILES
COC1=C(C=C2C(N(CCC2=C1)CNC3=CC=CC=C3)CC4=CNC5=CC=CC=C54)OC
InChI
InChI=1S/C27H29N3O2/c1-31-26-15-19-12-13-30(18-29-21-8-4-3-5-9-21)25(23(19)16-27(26)32-2)14-20-17-28-24-11-7-6-10-22(20)24/h3-11,15-17,25,28-29H,12-14,18H2,1-2H3
InChIKey
CDOXLFWYFVGLJG-UHFFFAOYSA-N
Compound name
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

427.22598 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.233256 204.5
[M+Na]+ 450.215198 210.7
[M-H]- 426.218704 211.6
[M+NH4]+ 445.259803 213.9
[M+K]+ 466.189138 202.6
[M+H-H2O]+ 410.223240 192.7
[M+HCOO]- 472.224181 221.2
[M+CH3COO]- 486.239831 212.2
[M+Na-2H]- 448.200646 206.5
[M]+ 427.22543142 205.0
[M]- 427.22652858 205.0
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.