CID 102254148

Ns00117123

Structural Information

Molecular Formula
C23H30N4O3S
SMILES
C1CC[C@@]2([C@H](C1)C(=O)N(C2=O)CCCCN3CCN(CC3)C4=NSC5=CC=CC=C54)O
InChI
InChI=1S/C23H30N4O3S/c28-21-18-8-3-4-10-23(18,30)22(29)27(21)12-6-5-11-25-13-15-26(16-14-25)20-17-7-1-2-9-19(17)31-24-20/h1-2,7,9,18,30H,3-6,8,10-16H2/t18-,23+/m1/s1
InChIKey
HXAWRAUHOFHYIX-JPYJTQIMSA-N
Compound name
(3aS,7aS)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-7a-hydroxy-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.20386 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.21114 205.5
[M+Na]+ 465.19308 215.6
[M+NH4]+ 460.23768 213.2
[M+K]+ 481.16702 208.5
[M-H]- 441.19658 208.1
[M+Na-2H]- 463.17853 208.9
[M]+ 442.20331 208.0
[M]- 442.20441 208.0
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

No patent data available for this compound.