CID 135434510

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

Structural Information

Molecular Formula
C22H22N4O7S
SMILES
CC(C)(C)OC(=O)N[C@@H](C1=CC=CC=C1)C(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C22H22N4O7S/c1-22(2,3)33-21(32)25-13(11-7-5-4-6-8-11)18(28)23-12-9-10-34-16(12)17-24-14(20(30)31)15(27)19(29)26-17/h4-10,13,27H,1-3H3,(H,23,28)(H,25,32)(H,30,31)(H,24,26,29)/t13-/m0/s1
InChIKey
IAFINPXTDKWQHE-ZDUSSCGKSA-N
Compound name
5-hydroxy-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]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

486.1209 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.12818 209.9
[M+Na]+ 509.11012 212.7
[M-H]- 485.11362 213.8
[M+NH4]+ 504.15472 213.3
[M+K]+ 525.08406 209.5
[M+H-H2O]+ 469.11816 201.4
[M+HCOO]- 531.11910 220.0
[M+CH3COO]- 545.13475 233.1
[M+Na-2H]- 507.09557 208.0
[M]+ 486.12035 211.8
[M]- 486.12145 211.8
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.