CID 135434649

5,6-dihydroxy-2-(4-{[(2-methoxyphenyl)methoxy]carbonylamino}(3-thienyl))pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C18H15N3O7S
SMILES
COC1=CC=CC=C1COC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C18H15N3O7S/c1-27-12-5-3-2-4-9(12)6-28-18(26)19-11-8-29-7-10(11)15-20-13(17(24)25)14(22)16(23)21-15/h2-5,7-8,22H,6H2,1H3,(H,19,26)(H,24,25)(H,20,21,23)
InChIKey
SDJHVUJAHFXJGL-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[4-[(2-methoxyphenyl)methoxycarbonylamino]thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.06308 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.07036 191.4
[M+Na]+ 440.05230 198.3
[M-H]- 416.05580 196.1
[M+NH4]+ 435.09690 198.5
[M+K]+ 456.02624 193.8
[M+H-H2O]+ 400.06034 182.9
[M+HCOO]- 462.06128 205.3
[M+CH3COO]- 476.07693 216.9
[M+Na-2H]- 438.03775 189.9
[M]+ 417.06253 195.6
[M]- 417.06363 195.6
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.