CID 513822

Chembl433881

Structural Information

Molecular Formula
C24H22N2O7
SMILES
C1=CC=C(C=C1)COC2=C(C(=O)OC2C(CN3C=CC(=O)NC3=O)O)OCC4=CC=CC=C4
InChI
InChI=1S/C24H22N2O7/c27-18(13-26-12-11-19(28)25-24(26)30)20-21(31-14-16-7-3-1-4-8-16)22(23(29)33-20)32-15-17-9-5-2-6-10-17/h1-12,18,20,27H,13-15H2,(H,25,28,30)
InChIKey
OBFNWLYGXWWMCZ-UHFFFAOYSA-N
Compound name
1-[2-hydroxy-2-[5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

450.1427 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.14998 203.1
[M+Na]+ 473.13192 209.2
[M-H]- 449.13542 211.8
[M+NH4]+ 468.17652 207.0
[M+K]+ 489.10586 205.3
[M+H-H2O]+ 433.13996 191.7
[M+HCOO]- 495.14090 219.7
[M+CH3COO]- 509.15655 225.1
[M+Na-2H]- 471.11737 202.2
[M]+ 450.14215 206.4
[M]- 450.14325 206.4
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

No patent data available for this compound.