CID 474605

Schembl7068727

Structural Information

Molecular Formula
C22H28N2O4S
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=CCC(C2)(CO)CO)SC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C22H28N2O4S/c1-4-18-19(27)23-21(28)24(11-16-5-6-22(10-16,12-25)13-26)20(18)29-17-8-14(2)7-15(3)9-17/h5,7-9,25-26H,4,6,10-13H2,1-3H3,(H,23,27,28)
InChIKey
SCISYPDUKDVXEK-UHFFFAOYSA-N
Compound name
1-[[4,4-bis(hydroxymethyl)cyclopenten-1-yl]methyl]-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

416.17697 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.18425 197.6
[M+Na]+ 439.16619 206.8
[M-H]- 415.16969 201.9
[M+NH4]+ 434.21079 208.4
[M+K]+ 455.14013 199.1
[M+H-H2O]+ 399.17423 190.1
[M+HCOO]- 461.17517 209.0
[M+CH3COO]- 475.19082 218.8
[M+Na-2H]- 437.15164 193.7
[M]+ 416.17642 201.8
[M]- 416.17752 201.8
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.