CID 135434489

2-(3-{[(2-cyclohex-1-enylethyl)amino]carbonylamino}(2-thienyl))-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C18H20N4O5S
SMILES
C1CCC(=CC1)CCNC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C18H20N4O5S/c23-13-12(17(25)26)21-15(22-16(13)24)14-11(7-9-28-14)20-18(27)19-8-6-10-4-2-1-3-5-10/h4,7,9,23H,1-3,5-6,8H2,(H,25,26)(H2,19,20,27)(H,21,22,24)
InChIKey
LIEJMQHJZBLETN-UHFFFAOYSA-N
Compound name
2-[3-[2-(cyclohexen-1-yl)ethylcarbamoylamino]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

404.11545 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.12273 189.7
[M+Na]+ 427.10467 193.6
[M-H]- 403.10817 193.0
[M+NH4]+ 422.14927 196.8
[M+K]+ 443.07861 187.9
[M+H-H2O]+ 387.11271 181.1
[M+HCOO]- 449.11365 201.5
[M+CH3COO]- 463.12930 217.1
[M+Na-2H]- 425.09012 187.6
[M]+ 404.11490 187.4
[M]- 404.11600 187.4
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.