CID 474614

Schembl7066840

Structural Information

Molecular Formula
C20H26N2O5
SMILES
CCC1=C(N(C(=O)NC1=O)CC2CC2(CO)CO)OC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C20H26N2O5/c1-4-16-17(25)21-19(26)22(9-14-8-20(14,10-23)11-24)18(16)27-15-6-12(2)5-13(3)7-15/h5-7,14,23-24H,4,8-11H2,1-3H3,(H,21,25,26)
InChIKey
LPIVEGPKOFKVPM-UHFFFAOYSA-N
Compound name
1-[[2,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

374.18417 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.19145 190.2
[M+Na]+ 397.17339 201.5
[M-H]- 373.17689 195.2
[M+NH4]+ 392.21799 196.0
[M+K]+ 413.14733 194.7
[M+H-H2O]+ 357.18143 182.6
[M+HCOO]- 419.18237 206.7
[M+CH3COO]- 433.19802 216.0
[M+Na-2H]- 395.15884 190.4
[M]+ 374.18362 197.0
[M]- 374.18472 197.0
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

patents stripe