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]+ 321.23253 178.7
[M+Na]+ 343.21447 183.0
[M-H]- 319.21797 184.1
[M+NH4]+ 338.25907 194.5
[M+K]+ 359.18841 181.1
[M+H-H2O]+ 303.22251 171.1
[M+HCOO]- 365.22345 193.9
[M+CH3COO]- 379.23910 187.7
[M+Na-2H]- 341.19992 183.6
[M]+ 320.22470 175.9
[M]- 320.22580 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.