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
(3aS,7aR)-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
5
Annotation Hits

129
References

2265
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 202.8
[M+Na]+ 449.19817 213.9
[M+NH4]+ 444.24277 210.1
[M+K]+ 465.17211 207.6
[M-H]- 425.20167 206.5
[M+Na-2H]- 447.18362 205.6
[M]+ 426.20840 205.7
[M]- 426.20950 205.7
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