CID 135434571

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

Structural Information

Molecular Formula
C20H26N4O7S
SMILES
CC(C)(C)OC(=O)NCCCCCC(=O)NC1=C(SC=C1)C2=NC(=C(C(=O)N2)O)C(=O)O
InChI
InChI=1S/C20H26N4O7S/c1-20(2,3)31-19(30)21-9-6-4-5-7-12(25)22-11-8-10-32-15(11)16-23-13(18(28)29)14(26)17(27)24-16/h8,10,26H,4-7,9H2,1-3H3,(H,21,30)(H,22,25)(H,28,29)(H,23,24,27)
InChIKey
GIEKGGHQVPNZAZ-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.15222 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.15950 207.7
[M+Na]+ 489.14144 210.6
[M-H]- 465.14494 208.0
[M+NH4]+ 484.18604 212.6
[M+K]+ 505.11538 207.0
[M+H-H2O]+ 449.14948 199.6
[M+HCOO]- 511.15042 218.0
[M+CH3COO]- 525.16607 229.8
[M+Na-2H]- 487.12689 204.9
[M]+ 466.15167 211.7
[M]- 466.15277 211.7
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.