CID 135434473

2-[3-(cyclohexylmethoxycarbonylamino)-2-thienyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C17H19N3O6S
SMILES
C1CCC(CC1)COC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C17H19N3O6S/c21-12-11(16(23)24)19-14(20-15(12)22)13-10(6-7-27-13)18-17(25)26-8-9-4-2-1-3-5-9/h6-7,9,21H,1-5,8H2,(H,18,25)(H,23,24)(H,19,20,22)
InChIKey
RZOJVTHRAHJBHA-UHFFFAOYSA-N
Compound name
2-[3-(cyclohexylmethoxycarbonylamino)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

393.09946 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.10674 186.6
[M+Na]+ 416.08868 190.7
[M-H]- 392.09218 189.8
[M+NH4]+ 411.13328 194.4
[M+K]+ 432.06262 186.1
[M+H-H2O]+ 376.09672 178.5
[M+HCOO]- 438.09766 196.5
[M+CH3COO]- 452.11331 211.4
[M+Na-2H]- 414.07413 183.4
[M]+ 393.09891 184.8
[M]- 393.10001 184.8
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.