CID 115368

Perospirone

Structural Information

Molecular Formula
C23H30N4O2S
SMILES
C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CCCCN3CCN(CC3)C4=NSC5=CC=CC=C54
InChI
InChI=1S/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,17-18H,1-2,5-8,11-16H2/t17-,18+
InChIKey
FBVFZWUMDDXLLG-HDICACEKSA-N
Compound name
(3aR,7aS)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

130
References

3067
Patents

426.20895 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.21623 204.0
[M+Na]+ 449.19817 209.8
[M-H]- 425.20167 209.2
[M+NH4]+ 444.24277 214.4
[M+K]+ 465.17211 203.0
[M+H-H2O]+ 409.20621 194.2
[M+HCOO]- 471.20715 210.2
[M+CH3COO]- 485.22280 210.7
[M+Na-2H]- 447.18362 197.3
[M]+ 426.20840 202.5
[M]- 426.20950 202.5
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.