CID 40029

Octriptyline

Structural Information

Molecular Formula
C20H21N
SMILES
CNCCC=C1C2=CC=CC=C2C3CC3C4=CC=CC=C41
InChI
InChI=1S/C20H21N/c1-21-12-6-11-16-14-7-2-4-9-17(14)19-13-20(19)18-10-5-3-8-15(16)18/h2-5,7-11,19-21H,6,12-13H2,1H3
InChIKey
MILRTYCRJIRPKY-UHFFFAOYSA-N
Compound name
N-methyl-3-(11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenylidene)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

605
Patents

275.1674 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.17468 158.2
[M+Na]+ 298.15662 166.5
[M-H]- 274.16012 165.8
[M+NH4]+ 293.20122 172.1
[M+K]+ 314.13056 163.4
[M+H-H2O]+ 258.16466 153.4
[M+HCOO]- 320.16560 178.0
[M+CH3COO]- 334.18125 169.4
[M+Na-2H]- 296.14207 165.7
[M]+ 275.16685 158.3
[M]- 275.16795 158.3
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.