CID 135434566

2-(3-{2-[(2s,1r,5r)-5-methyl-2-(methylethyl)cyclohexyloxy]acetylamino}(2-thienyl))-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C21H27N3O6S
SMILES
C[C@@H]1CC[C@H]([C@@H](C1)OCC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)C(C)C
InChI
InChI=1S/C21H27N3O6S/c1-10(2)12-5-4-11(3)8-14(12)30-9-15(25)22-13-6-7-31-18(13)19-23-16(21(28)29)17(26)20(27)24-19/h6-7,10-12,14,26H,4-5,8-9H2,1-3H3,(H,22,25)(H,28,29)(H,23,24,27)/t11-,12+,14-/m1/s1
InChIKey
ODRTZQVOPBPVCZ-MBNYWOFBSA-N
Compound name
5-hydroxy-2-[3-[[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]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

449.16205 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.16933 203.3
[M+Na]+ 472.15127 206.6
[M-H]- 448.15477 206.4
[M+NH4]+ 467.19587 209.1
[M+K]+ 488.12521 202.1
[M+H-H2O]+ 432.15931 195.3
[M+HCOO]- 494.16025 210.6
[M+CH3COO]- 508.17590 227.5
[M+Na-2H]- 470.13672 196.1
[M]+ 449.16150 203.2
[M]- 449.16260 203.2
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.