CID 46212

Bicyclo(2.2.2)octane, 1,4-bis(1,2,3,4-tetrahydroisoquinolylmethyl)-

Structural Information

Molecular Formula
C28H36N2
SMILES
C1CNC(C2=CC=CC=C21)CC34CCC(CC3)(CC4)CC5C6=CC=CC=C6CCN5
InChI
InChI=1S/C28H36N2/c1-3-7-23-21(5-1)9-17-29-25(23)19-27-11-14-28(15-12-27,16-13-27)20-26-24-8-4-2-6-22(24)10-18-30-26/h1-8,25-26,29-30H,9-20H2
InChIKey
DDOXROFFXDWGCO-UHFFFAOYSA-N
Compound name
1-[[4-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)-1-bicyclo[2.2.2]octanyl]methyl]-1,2,3,4-tetrahydroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.28784 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.29512 190.0
[M+Na]+ 423.27706 188.6
[M-H]- 399.28056 186.0
[M+NH4]+ 418.32166 204.5
[M+K]+ 439.25100 178.8
[M+H-H2O]+ 383.28510 173.8
[M+HCOO]- 445.28604 186.1
[M+CH3COO]- 459.30169 192.0
[M+Na-2H]- 421.26251 195.9
[M]+ 400.28729 179.4
[M]- 400.28839 179.4
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.