CID 135434585

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

Structural Information

Molecular Formula
C19H22N4O7S
SMILES
CC(C)(C)OC(=O)N[C@@H](CC=C)C(=O)NC1=C(SC=C1)C2=NC(=C(C(=O)N2)O)C(=O)O
InChI
InChI=1S/C19H22N4O7S/c1-5-6-10(21-18(29)30-19(2,3)4)15(25)20-9-7-8-31-13(9)14-22-11(17(27)28)12(24)16(26)23-14/h5,7-8,10,24H,1,6H2,2-4H3,(H,20,25)(H,21,29)(H,27,28)(H,22,23,26)/t10-/m0/s1
InChIKey
TWSYWPPDCSQCBX-JTQLQIEISA-N
Compound name
5-hydroxy-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.1209 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.12818 202.8
[M+Na]+ 473.11012 206.2
[M-H]- 449.11362 203.4
[M+NH4]+ 468.15472 208.2
[M+K]+ 489.08406 202.8
[M+H-H2O]+ 433.11816 195.2
[M+HCOO]- 495.11910 212.6
[M+CH3COO]- 509.13475 227.3
[M+Na-2H]- 471.09557 199.4
[M]+ 450.12035 205.3
[M]- 450.12145 205.3
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.