CID 15957823

Schembl6086953

Structural Information

Molecular Formula
C22H22N2O6
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=C(C=CO2)C(=O)OC)C(=O)C3=CC(=CC(=C3)C)C
InChI
InChI=1S/C22H22N2O6/c1-5-15-18(19(25)14-9-12(2)8-13(3)10-14)24(22(28)23-20(15)26)11-17-16(6-7-30-17)21(27)29-4/h6-10H,5,11H2,1-4H3,(H,23,26,28)
InChIKey
SBJOHTRILPSFRA-UHFFFAOYSA-N
Compound name
methyl 2-[[6-(3,5-dimethylbenzoyl)-5-ethyl-2,4-dioxopyrimidin-1-yl]methyl]furan-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

410.1478 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.15508 195.1
[M+Na]+ 433.13702 204.8
[M-H]- 409.14052 203.4
[M+NH4]+ 428.18162 203.0
[M+K]+ 449.11096 201.4
[M+H-H2O]+ 393.14506 185.8
[M+HCOO]- 455.14600 213.5
[M+CH3COO]- 469.16165 224.6
[M+Na-2H]- 431.12247 191.9
[M]+ 410.14725 202.1
[M]- 410.14835 202.1
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