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
(1S,5R)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

14
References

386
Patents

333.15512 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.16240 181.3
[M+Na]+ 356.14434 187.4
[M-H]- 332.14784 188.1
[M+NH4]+ 351.18894 198.8
[M+K]+ 372.11828 182.7
[M+H-H2O]+ 316.15238 175.8
[M+HCOO]- 378.15332 190.0
[M+CH3COO]- 392.16897 190.2
[M+Na-2H]- 354.12979 181.2
[M]+ 333.15457 176.1
[M]- 333.15567 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

literature stripe

Patent stripe

patents stripe