CID 118753577

5,6'-dihydroxybuspirone

Structural Information

Molecular Formula
C21H31N5O4
SMILES
C1CCC2(C1)CC(=O)N(C(=O)C2O)CCCCN3CCN(CC3)C4=NC=C(C=N4)O
InChI
InChI=1S/C21H31N5O4/c27-16-14-22-20(23-15-16)25-11-9-24(10-12-25)7-3-4-8-26-17(28)13-21(5-1-2-6-21)18(29)19(26)30/h14-15,18,27,29H,1-13H2
InChIKey
DYHWAMJZKAEWQL-UHFFFAOYSA-N
Compound name
10-hydroxy-8-[4-[4-(5-hydroxypyrimidin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.2376 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.24488 204.9
[M+Na]+ 440.22682 207.9
[M-H]- 416.23032 205.9
[M+NH4]+ 435.27142 210.0
[M+K]+ 456.20076 201.9
[M+H-H2O]+ 400.23486 192.3
[M+HCOO]- 462.23580 209.9
[M+CH3COO]- 476.25145 209.1
[M+Na-2H]- 438.21227 200.2
[M]+ 417.23705 196.8
[M]- 417.23815 196.8
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.