CID 469752

Ethyl 5-(6-benzyl-5-isopropyl-2,4-dioxo-pyrimidin-1-yl)pentanoate

Structural Information

Molecular Formula
C21H28N2O4
SMILES
CCOC(=O)CCCCN1C(=C(C(=O)NC1=O)C(C)C)CC2=CC=CC=C2
InChI
InChI=1S/C21H28N2O4/c1-4-27-18(24)12-8-9-13-23-17(14-16-10-6-5-7-11-16)19(15(2)3)20(25)22-21(23)26/h5-7,10-11,15H,4,8-9,12-14H2,1-3H3,(H,22,25,26)
InChIKey
AHOOPSLCUMPWPN-UHFFFAOYSA-N
Compound name
ethyl 5-(6-benzyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl)pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

372.2049 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.21218 190.1
[M+Na]+ 395.19412 196.8
[M-H]- 371.19762 192.6
[M+NH4]+ 390.23872 199.0
[M+K]+ 411.16806 191.7
[M+H-H2O]+ 355.20216 180.3
[M+HCOO]- 417.20310 207.2
[M+CH3COO]- 431.21875 217.6
[M+Na-2H]- 393.17957 189.0
[M]+ 372.20435 194.6
[M]- 372.20545 194.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.