CID 474618

Schembl7070503

Structural Information

Molecular Formula
C21H28N2O5
SMILES
CC1=CC(=CC(=C1)OC2=C(C(=O)NC(=O)N2CC3CC3(CO)CO)C(C)C)C
InChI
InChI=1S/C21H28N2O5/c1-12(2)17-18(26)22-20(27)23(9-15-8-21(15,10-24)11-25)19(17)28-16-6-13(3)5-14(4)7-16/h5-7,12,15,24-25H,8-11H2,1-4H3,(H,22,26,27)
InChIKey
UNEMWSDEVPXVQO-UHFFFAOYSA-N
Compound name
1-[[2,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

388.19983 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.20711 192.8
[M+Na]+ 411.18905 203.3
[M-H]- 387.19255 197.6
[M+NH4]+ 406.23365 197.9
[M+K]+ 427.16299 196.9
[M+H-H2O]+ 371.19709 185.3
[M+HCOO]- 433.19803 208.0
[M+CH3COO]- 447.21368 219.7
[M+Na-2H]- 409.17450 191.6
[M]+ 388.19928 199.4
[M]- 388.20038 199.4
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.