CID 135434759

2-(n-{2-[4,5-dihydroxy-6-(methoxycarbonyl)pyrimidin-2-yl]-3-thienyl}carbamoyl)benzoic acid

Structural Information

Molecular Formula
C18H13N3O7S
SMILES
COC(=O)C1=C(C(=O)NC(=N1)C2=C(C=CS2)NC(=O)C3=CC=CC=C3C(=O)O)O
InChI
InChI=1S/C18H13N3O7S/c1-28-18(27)11-12(22)16(24)21-14(20-11)13-10(6-7-29-13)19-15(23)8-4-2-3-5-9(8)17(25)26/h2-7,22H,1H3,(H,19,23)(H,25,26)(H,20,21,24)
InChIKey
AYXDKWDVDGXWGM-UHFFFAOYSA-N
Compound name
2-[[2-(5-hydroxy-4-methoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)thiophen-3-yl]carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.04742 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.05470 190.9
[M+Na]+ 438.03664 197.7
[M-H]- 414.04014 195.7
[M+NH4]+ 433.08124 197.9
[M+K]+ 454.01058 193.3
[M+H-H2O]+ 398.04468 182.7
[M+HCOO]- 460.04562 203.9
[M+CH3COO]- 474.06127 217.3
[M+Na-2H]- 436.02209 188.4
[M]+ 415.04687 193.9
[M]- 415.04797 193.9
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.