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]+ 418.244876 204.9
[M+Na]+ 440.226818 207.9
[M-H]- 416.230324 205.9
[M+NH4]+ 435.271423 210.0
[M+K]+ 456.200758 201.9
[M+H-H2O]+ 400.234860 192.3
[M+HCOO]- 462.235801 209.9
[M+CH3COO]- 476.251451 209.1
[M+Na-2H]- 438.212266 200.2
[M]+ 417.23705142 196.8
[M]- 417.23814858 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.