CID 9842584

3-hydroxygepirone

Structural Information

Molecular Formula
C19H29N5O3
SMILES
CC1(CC(=O)N(C(=O)C1O)CCCCN2CCN(CC2)C3=NC=CC=N3)C
InChI
InChI=1S/C19H29N5O3/c1-19(2)14-15(25)24(17(27)16(19)26)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18/h5-7,16,26H,3-4,8-14H2,1-2H3
InChIKey
BXIVMLSVUJVOQG-UHFFFAOYSA-N
Compound name
3-hydroxy-4,4-dimethyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

45
Patents

375.22705 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.234326 196.6
[M+Na]+ 398.216268 201.5
[M-H]- 374.219774 196.9
[M+NH4]+ 393.260873 202.5
[M+K]+ 414.190208 196.0
[M+H-H2O]+ 358.224310 184.1
[M+HCOO]- 420.225251 204.4
[M+CH3COO]- 434.240901 216.8
[M+Na-2H]- 396.201716 195.3
[M]+ 375.22650142 191.9
[M]- 375.22759858 191.9
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