CID 474619

Schembl7071887

Structural Information

Molecular Formula
C22H28N2O5
SMILES
CC1=CC(=CC(=C1)C(=O)C2=C(C(=O)NC(=O)N2CC3CC3(CO)CO)C(C)C)C
InChI
InChI=1S/C22H28N2O5/c1-12(2)17-18(19(27)15-6-13(3)5-14(4)7-15)24(21(29)23-20(17)28)9-16-8-22(16,10-25)11-26/h5-7,12,16,25-26H,8-11H2,1-4H3,(H,23,28,29)
InChIKey
RPKFJGSJKKLPBD-UHFFFAOYSA-N
Compound name
1-[[2,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

400.19983 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.20711 194.2
[M+Na]+ 423.18905 204.3
[M-H]- 399.19255 199.0
[M+NH4]+ 418.23365 198.8
[M+K]+ 439.16299 197.7
[M+H-H2O]+ 383.19709 187.1
[M+HCOO]- 445.19803 208.4
[M+CH3COO]- 459.21368 222.8
[M+Na-2H]- 421.17450 191.7
[M]+ 400.19928 200.0
[M]- 400.20038 200.0
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

No patent data available for this compound.