CID 135434543

2-[3-({(2r)-2-[(tert-butoxy)carbonylamino]-2-phenylethoxy}carbonylamino)(2-thienyl)]-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C23H24N4O8S
SMILES
CC(C)(C)OC(=O)N[C@@H](COC(=O)NC1=C(SC=C1)C2=NC(=C(C(=O)N2)O)C(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C23H24N4O8S/c1-23(2,3)35-22(33)25-14(12-7-5-4-6-8-12)11-34-21(32)24-13-9-10-36-17(13)18-26-15(20(30)31)16(28)19(29)27-18/h4-10,14,28H,11H2,1-3H3,(H,24,32)(H,25,33)(H,30,31)(H,26,27,29)/t14-/m0/s1
InChIKey
IWAFFUSFLMMEBQ-AWEZNQCLSA-N
Compound name
5-hydroxy-2-[3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]carbonylamino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.1315 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.13878 215.9
[M+Na]+ 539.12072 217.9
[M-H]- 515.12422 219.7
[M+NH4]+ 534.16532 218.1
[M+K]+ 555.09466 215.5
[M+H-H2O]+ 499.12876 207.2
[M+HCOO]- 561.12970 225.9
[M+CH3COO]- 575.14535 237.7
[M+Na-2H]- 537.10617 214.2
[M]+ 516.13095 219.4
[M]- 516.13205 219.4
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.