CID 135434701

2-[4-[1-(4-tert-butoxyphenyl)ethylcarbamoylamino]-3-thienyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C22H24N4O6S
SMILES
CC(C1=CC=C(C=C1)OC(C)(C)C)NC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C22H24N4O6S/c1-11(12-5-7-13(8-6-12)32-22(2,3)4)23-21(31)24-15-10-33-9-14(15)18-25-16(20(29)30)17(27)19(28)26-18/h5-11,27H,1-4H3,(H,29,30)(H2,23,24,31)(H,25,26,28)
InChIKey
CGDZVFMTPXWTRC-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[4-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethylcarbamoylamino]thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.14166 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.14894 209.1
[M+Na]+ 495.13088 213.3
[M-H]- 471.13438 213.3
[M+NH4]+ 490.17548 213.7
[M+K]+ 511.10482 209.0
[M+H-H2O]+ 455.13892 200.7
[M+HCOO]- 517.13986 219.8
[M+CH3COO]- 531.15551 232.5
[M+Na-2H]- 493.11633 207.0
[M]+ 472.14111 211.4
[M]- 472.14221 211.4
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.