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

294
Patents

275.1674 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.174676 158.2
[M+Na]+ 298.156618 166.5
[M-H]- 274.160124 165.8
[M+NH4]+ 293.201223 172.1
[M+K]+ 314.130558 163.4
[M+H-H2O]+ 258.164660 153.4
[M+HCOO]- 320.165601 178.0
[M+CH3COO]- 334.181251 169.4
[M+Na-2H]- 296.142066 165.7
[M]+ 275.16685142 158.3
[M]- 275.16794858 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

patents stripe