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 211.6
[M-H]- 441.19658 209.6
[M+NH4]+ 460.23768 216.5
[M+K]+ 481.16702 205.1
[M+H-H2O]+ 425.20112 196.3
[M+HCOO]- 487.20206 210.5
[M+CH3COO]- 501.21771 211.8
[M+Na-2H]- 463.17853 200.6
[M]+ 442.20331 204.2
[M]- 442.20441 204.2
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.