CID 135434584

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

Structural Information

Molecular Formula
C18H20F2N4O7S
SMILES
CC(C)(C)OC(=O)N[C@@H](CC(F)F)C(=O)NC1=C(SC=C1)C2=NC(=C(C(=O)N2)O)C(=O)O
InChI
InChI=1S/C18H20F2N4O7S/c1-18(2,3)31-17(30)22-8(6-9(19)20)14(26)21-7-4-5-32-12(7)13-23-10(16(28)29)11(25)15(27)24-13/h4-5,8-9,25H,6H2,1-3H3,(H,21,26)(H,22,30)(H,28,29)(H,23,24,27)/t8-/m0/s1
InChIKey
RRMXOCFDTYEGNS-QMMMGPOBSA-N
Compound name
2-[3-[[(2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]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

474.10208 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.10936 201.8
[M+Na]+ 497.09130 205.0
[M-H]- 473.09480 199.9
[M+NH4]+ 492.13590 206.1
[M+K]+ 513.06524 202.4
[M+H-H2O]+ 457.09934 192.7
[M+HCOO]- 519.10028 208.8
[M+CH3COO]- 533.11593 231.2
[M+Na-2H]- 495.07675 197.2
[M]+ 474.10153 202.1
[M]- 474.10263 202.1
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.