CID 135434569

5,6-dihydroxy-2-[3-[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]-2-thienyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C19H18N6O5S
SMILES
C1CN(CCC1C(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)C4=NC=CC=N4
InChI
InChI=1S/C19H18N6O5S/c26-13-12(18(29)30)23-15(24-17(13)28)14-11(4-9-31-14)22-16(27)10-2-7-25(8-3-10)19-20-5-1-6-21-19/h1,4-6,9-10,26H,2-3,7-8H2,(H,22,27)(H,29,30)(H,23,24,28)
InChIKey
IOYQPNDQOJPQOL-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.10593 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.11321 197.4
[M+Na]+ 465.09515 203.0
[M-H]- 441.09865 200.8
[M+NH4]+ 460.13975 199.0
[M+K]+ 481.06909 196.1
[M+H-H2O]+ 425.10319 187.4
[M+HCOO]- 487.10413 204.0
[M+CH3COO]- 501.11978 203.0
[M+Na-2H]- 463.08060 195.0
[M]+ 442.10538 194.3
[M]- 442.10648 194.3
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.