CID 483486

Chembl556699

Structural Information

Molecular Formula
C22H30N2O3
SMILES
CC1=CC(=CC(=C1)OC2=C(C(=O)NC(=O)N2CC3CCCCC3)C(C)C)C
InChI
InChI=1S/C22H30N2O3/c1-14(2)19-20(25)23-22(26)24(13-17-8-6-5-7-9-17)21(19)27-18-11-15(3)10-16(4)12-18/h10-12,14,17H,5-9,13H2,1-4H3,(H,23,25,26)
InChIKey
GHPMIBNDBNJHAL-UHFFFAOYSA-N
Compound name
1-(cyclohexylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

370.22565 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.23293 191.6
[M+Na]+ 393.21487 197.9
[M-H]- 369.21837 197.0
[M+NH4]+ 388.25947 200.5
[M+K]+ 409.18881 192.1
[M+H-H2O]+ 353.22291 181.0
[M+HCOO]- 415.22385 205.8
[M+CH3COO]- 429.23950 218.8
[M+Na-2H]- 391.20032 188.9
[M]+ 370.22510 190.2
[M]- 370.22620 190.2
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

patents stripe