CID 135434527

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

Structural Information

Molecular Formula
C20H15N5O5S
SMILES
C1=CC=C2C(=C1)C=C(C=N2)CNC(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C20H15N5O5S/c26-15-14(19(28)29)24-17(25-18(15)27)16-13(5-6-31-16)23-20(30)22-9-10-7-11-3-1-2-4-12(11)21-8-10/h1-8,26H,9H2,(H,28,29)(H2,22,23,30)(H,24,25,27)
InChIKey
RNQRPYFWRQFQBD-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-(quinolin-3-ylmethylcarbamoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.07938 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.08666 195.6
[M+Na]+ 460.06860 203.6
[M-H]- 436.07210 200.3
[M+NH4]+ 455.11320 201.4
[M+K]+ 476.04254 196.7
[M+H-H2O]+ 420.07664 186.8
[M+HCOO]- 482.07758 209.3
[M+CH3COO]- 496.09323 203.4
[M+Na-2H]- 458.05405 198.2
[M]+ 437.07883 198.0
[M]- 437.07993 198.0
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.