CID 3034047

Tropatepine

Structural Information

Molecular Formula
C22H23NS
SMILES
CN1[C@@H]2CC[C@H]1CC(=C3C4=CC=CC=C4CSC5=CC=CC=C53)C2
InChI
InChI=1S/C22H23NS/c1-23-17-10-11-18(23)13-16(12-17)22-19-7-3-2-6-15(19)14-24-21-9-5-4-8-20(21)22/h2-9,17-18H,10-14H2,1H3/t17-,18+
InChIKey
JOQKFRLFXDPXHX-HDICACEKSA-N
Compound name
(1R,5S)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

14
References

374
Patents

333.15512 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.162396 181.3
[M+Na]+ 356.144338 187.4
[M-H]- 332.147844 188.1
[M+NH4]+ 351.188943 198.8
[M+K]+ 372.118278 182.7
[M+H-H2O]+ 316.152380 175.8
[M+HCOO]- 378.153321 190.0
[M+CH3COO]- 392.168971 190.2
[M+Na-2H]- 354.129786 181.2
[M]+ 333.15457142 176.1
[M]- 333.15566858 176.1
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.