CID 135434667

5,6-dihydroxy-2-[4-(2-naphthylacetylamino)(3-thienyl)]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C21H15N3O5S
SMILES
C1=CC=C2C(=C1)C=CC=C2CC(=O)NC3=CSC=C3C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C21H15N3O5S/c25-16(8-12-6-3-5-11-4-1-2-7-13(11)12)22-15-10-30-9-14(15)19-23-17(21(28)29)18(26)20(27)24-19/h1-7,9-10,26H,8H2,(H,22,25)(H,28,29)(H,23,24,27)
InChIKey
AHUYJEZRXCRTNM-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[4-[(2-naphthalen-1-ylacetyl)amino]thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.07324 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.08052 194.5
[M+Na]+ 444.06246 203.1
[M-H]- 420.06596 200.3
[M+NH4]+ 439.10706 202.6
[M+K]+ 460.03640 196.1
[M+H-H2O]+ 404.07050 186.3
[M+HCOO]- 466.07144 208.2
[M+CH3COO]- 480.08709 203.1
[M+Na-2H]- 442.04791 195.3
[M]+ 421.07269 197.6
[M]- 421.07379 197.6
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.