CID 490077

Chembl2114208

Structural Information

Molecular Formula
C17H20N2O4
SMILES
C1C[C@H]([C@@H](C[C@H]1OCC2=CC=CC=C2)O)N3C=CC(=O)NC3=O
InChI
InChI=1S/C17H20N2O4/c20-15-10-13(23-11-12-4-2-1-3-5-12)6-7-14(15)19-9-8-16(21)18-17(19)22/h1-5,8-9,13-15,20H,6-7,10-11H2,(H,18,21,22)/t13-,14+,15+/m0/s1
InChIKey
FIUHEKAVLLOUQL-RRFJBIMHSA-N
Compound name
1-[(1R,2R,4S)-2-hydroxy-4-phenylmethoxycyclohexyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.1423 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.14958 173.0
[M+Na]+ 339.13152 179.3
[M-H]- 315.13502 177.1
[M+NH4]+ 334.17612 182.8
[M+K]+ 355.10546 173.8
[M+H-H2O]+ 299.13956 162.8
[M+HCOO]- 361.14050 188.6
[M+CH3COO]- 375.15615 200.4
[M+Na-2H]- 337.11697 175.2
[M]+ 316.14175 169.3
[M]- 316.14285 169.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.