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]+ 428.23326 204.5
[M+Na]+ 450.21520 210.7
[M-H]- 426.21870 211.6
[M+NH4]+ 445.25980 213.9
[M+K]+ 466.18914 202.6
[M+H-H2O]+ 410.22324 192.7
[M+HCOO]- 472.22418 221.2
[M+CH3COO]- 486.23983 212.2
[M+Na-2H]- 448.20065 206.5
[M]+ 427.22543 205.0
[M]- 427.22653 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.