CID 135434600

2-[3-(2-amino-2-naphthylacetylamino)(2-thienyl)]-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C21H16N4O5S
SMILES
C1=CC=C2C(=C1)C=CC=C2C(C(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O)N
InChI
InChI=1S/C21H16N4O5S/c22-14(12-7-3-5-10-4-1-2-6-11(10)12)19(27)23-13-8-9-31-17(13)18-24-15(21(29)30)16(26)20(28)25-18/h1-9,14,26H,22H2,(H,23,27)(H,29,30)(H,24,25,28)
InChIKey
MZJILUOBWATTGU-UHFFFAOYSA-N
Compound name
2-[3-[(2-amino-2-naphthalen-1-ylacetyl)amino]thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.08414 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.09142 196.5
[M+Na]+ 459.07336 203.5
[M-H]- 435.07686 201.7
[M+NH4]+ 454.11796 203.2
[M+K]+ 475.04730 197.3
[M+H-H2O]+ 419.08140 188.3
[M+HCOO]- 481.08234 209.5
[M+CH3COO]- 495.09799 204.1
[M+Na-2H]- 457.05881 196.6
[M]+ 436.08359 197.5
[M]- 436.08469 197.5
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.