CID 209303

Benzo(6,7)cyclohept(1,2,3-de)isoquinoline, 1,2,3,7,8,12b-hexahydro-2-(3-(dimethylamino)propyl)-, dihydrochloride

Structural Information

Molecular Formula
C22H28N2
SMILES
CN(C)CCCN1CC2C3=CC=CC=C3CCC4=C2C(=CC=C4)C1
InChI
InChI=1S/C22H28N2/c1-23(2)13-6-14-24-15-19-9-5-8-18-12-11-17-7-3-4-10-20(17)21(16-24)22(18)19/h3-5,7-10,21H,6,11-16H2,1-2H3
InChIKey
TXIKCBDYQWOIGB-UHFFFAOYSA-N
Compound name
3-(16-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10(18),11,13-hexaen-16-yl)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.22525 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.232526 178.7
[M+Na]+ 343.214468 183.0
[M-H]- 319.217974 184.1
[M+NH4]+ 338.259073 194.5
[M+K]+ 359.188408 181.1
[M+H-H2O]+ 303.222510 171.1
[M+HCOO]- 365.223451 193.9
[M+CH3COO]- 379.239101 187.7
[M+Na-2H]- 341.199916 183.6
[M]+ 320.22470142 175.9
[M]- 320.22579858 175.9
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.