CID 15957822

Schembl6086522

Structural Information

Molecular Formula
C22H24N2O6
SMILES
CC1=CC(=CC(=C1)OC2=C(C(=O)NC(=O)N2CC3=C(C=CO3)C(=O)OC)C(C)C)C
InChI
InChI=1S/C22H24N2O6/c1-12(2)18-19(25)23-22(27)24(11-17-16(6-7-29-17)21(26)28-5)20(18)30-15-9-13(3)8-14(4)10-15/h6-10,12H,11H2,1-5H3,(H,23,25,27)
InChIKey
AWGDLJIXHKERGS-UHFFFAOYSA-N
Compound name
methyl 2-[[6-(3,5-dimethylphenoxy)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]furan-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

412.16342 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.17070 196.3
[M+Na]+ 435.15264 205.7
[M-H]- 411.15614 204.5
[M+NH4]+ 430.19724 204.2
[M+K]+ 451.12658 202.9
[M+H-H2O]+ 395.16068 186.9
[M+HCOO]- 457.16162 214.5
[M+CH3COO]- 471.17727 225.3
[M+Na-2H]- 433.13809 193.1
[M]+ 412.16287 204.0
[M]- 412.16397 204.0
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