CID 135434772

Acetoxymethyl 2-[4-(3-benzamido-2-thienyl)phenyl]-5,6-dihydroxy-pyrimidine-4-carboxylate

Structural Information

Molecular Formula
C25H19N3O7S
SMILES
CC(=O)OCOC(=O)C1=C(C(=O)NC(=N1)C2=CC=C(C=C2)C3=C(C=CS3)NC(=O)C4=CC=CC=C4)O
InChI
InChI=1S/C25H19N3O7S/c1-14(29)34-13-35-25(33)19-20(30)24(32)28-22(27-19)16-9-7-15(8-10-16)21-18(11-12-36-21)26-23(31)17-5-3-2-4-6-17/h2-12,30H,13H2,1H3,(H,26,31)(H,27,28,32)
InChIKey
QGZAIWJBUPCXMO-UHFFFAOYSA-N
Compound name
acetyloxymethyl 2-[4-(3-benzamidothiophen-2-yl)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

505.09436 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.10164 215.3
[M+Na]+ 528.08358 220.5
[M-H]- 504.08708 223.9
[M+NH4]+ 523.12818 218.6
[M+K]+ 544.05752 215.7
[M+H-H2O]+ 488.09162 205.1
[M+HCOO]- 550.09256 228.7
[M+CH3COO]- 564.10821 235.3
[M+Na-2H]- 526.06903 212.6
[M]+ 505.09381 219.6
[M]- 505.09491 219.6
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.