CID 204037

3-alpha-((5,6,7,12-tetrahydrodibenzo(a,d)cycloocten-2-yl)oxy)tropane fumarate

Structural Information

Molecular Formula
C24H29NO
SMILES
CN1[C@@H]2CC[C@H]1CC(C2)OC3C4=CC=CC=C4CCCC5=CC=CC=C35
InChI
InChI=1S/C24H29NO/c1-25-19-13-14-20(25)16-21(15-19)26-24-22-11-4-2-7-17(22)9-6-10-18-8-3-5-12-23(18)24/h2-5,7-8,11-12,19-21,24H,6,9-10,13-16H2,1H3/t19-,20+,21?
InChIKey
GOGALEUHDZLDRJ-WCRBZPEASA-N
Compound name
(1R,5S)-8-methyl-3-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenyloxy)-8-azabicyclo[3.2.1]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.2249 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.23218 185.0
[M+Na]+ 370.21412 188.4
[M-H]- 346.21762 187.1
[M+NH4]+ 365.25872 192.2
[M+K]+ 386.18806 185.9
[M+H-H2O]+ 330.22216 179.2
[M+HCOO]- 392.22310 189.6
[M+CH3COO]- 406.23875 187.1
[M+Na-2H]- 368.19957 181.6
[M]+ 347.22435 182.5
[M]- 347.22545 182.5
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.