CID 469753

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

Structural Information

Molecular Formula
C22H30N2O4
SMILES
CCOC(=O)CCCCCN1C(=C(C(=O)NC1=O)C(C)C)CC2=CC=CC=C2
InChI
InChI=1S/C22H30N2O4/c1-4-28-19(25)13-9-6-10-14-24-18(15-17-11-7-5-8-12-17)20(16(2)3)21(26)23-22(24)27/h5,7-8,11-12,16H,4,6,9-10,13-15H2,1-3H3,(H,23,26,27)
InChIKey
CNZTWQBBSZFWBA-UHFFFAOYSA-N
Compound name
ethyl 6-(6-benzyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl)hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

386.22055 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.22783 194.6
[M+Na]+ 409.20977 200.8
[M-H]- 385.21327 196.9
[M+NH4]+ 404.25437 202.9
[M+K]+ 425.18371 195.5
[M+H-H2O]+ 369.21781 184.5
[M+HCOO]- 431.21875 211.3
[M+CH3COO]- 445.23440 220.5
[M+Na-2H]- 407.19522 192.9
[M]+ 386.22000 199.4
[M]- 386.22110 199.4
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.