CID 15957821

Schembl6086801

Structural Information

Molecular Formula
C21H22N2O6
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=C(C=CO2)C(=O)OC)OC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C21H22N2O6/c1-5-15-18(24)22-21(26)23(11-17-16(6-7-28-17)20(25)27-4)19(15)29-14-9-12(2)8-13(3)10-14/h6-10H,5,11H2,1-4H3,(H,22,24,26)
InChIKey
XMHVPDBGIJTVAY-UHFFFAOYSA-N
Compound name
methyl 2-[[6-(3,5-dimethylphenoxy)-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

398.1478 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.15508 192.5
[M+Na]+ 421.13702 202.7
[M-H]- 397.14052 200.7
[M+NH4]+ 416.18162 201.0
[M+K]+ 437.11096 199.4
[M+H-H2O]+ 381.14506 183.0
[M+HCOO]- 443.14600 211.9
[M+CH3COO]- 457.16165 221.4
[M+Na-2H]- 419.12247 190.8
[M]+ 398.14725 200.4
[M]- 398.14835 200.4
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