CID 6449076

2,9-dipiperidino-13-thiabicyclo(8.2.1)tridec-5-ene 13-oxide

Structural Information

Molecular Formula
C22H38N2OS
SMILES
C1CCN(CC1)C2CC/C=C\CCC(C3CCC2S3=O)N4CCCCC4
InChI
InChI=1S/C22H38N2OS/c25-26-21-13-14-22(26)20(24-17-9-4-10-18-24)12-6-2-1-5-11-19(21)23-15-7-3-8-16-23/h1-2,19-22H,3-18H2/b2-1-
InChIKey
RVGVRGYSAIKTQM-UPHRSURJSA-N
Compound name
(5Z)-2,9-di(piperidin-1-yl)-13lambda4-thiabicyclo[8.2.1]tridec-5-ene 13-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.27048 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.27776 189.2
[M+Na]+ 401.25970 188.7
[M-H]- 377.26320 189.9
[M+NH4]+ 396.30430 198.8
[M+K]+ 417.23364 184.8
[M+H-H2O]+ 361.26774 183.2
[M+HCOO]- 423.26868 190.7
[M+CH3COO]- 437.28433 193.7
[M+Na-2H]- 399.24515 181.8
[M]+ 378.26993 175.7
[M]- 378.27103 175.8
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.