CID 474599

Schembl7068458

Structural Information

Molecular Formula
C21H26N2O4
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=CCC(C2)CO)OC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C21H26N2O4/c1-4-18-19(25)22-21(26)23(11-15-5-6-16(10-15)12-24)20(18)27-17-8-13(2)7-14(3)9-17/h5,7-9,16,24H,4,6,10-12H2,1-3H3,(H,22,25,26)
InChIKey
NVGVGWLMIOGKNR-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenoxy)-5-ethyl-1-[[4-(hydroxymethyl)cyclopenten-1-yl]methyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

370.18927 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.19655 188.9
[M+Na]+ 393.17849 197.9
[M-H]- 369.18199 194.5
[M+NH4]+ 388.22309 199.5
[M+K]+ 409.15243 191.6
[M+H-H2O]+ 353.18653 179.7
[M+HCOO]- 415.18747 206.8
[M+CH3COO]- 429.20312 215.1
[M+Na-2H]- 391.16394 186.1
[M]+ 370.18872 191.5
[M]- 370.18982 191.5
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