CID 135434507

5,6-dihydroxy-2-[3-[2-(4-oxo-3h-phthalazin-1-yl)propanoylamino]-2-thienyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C20H15N5O6S
SMILES
CC(C1=NNC(=O)C2=CC=CC=C21)C(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C20H15N5O6S/c1-8(12-9-4-2-3-5-10(9)18(28)25-24-12)17(27)21-11-6-7-32-15(11)16-22-13(20(30)31)14(26)19(29)23-16/h2-8,26H,1H3,(H,21,27)(H,25,28)(H,30,31)(H,22,23,29)
InChIKey
HNLMZLDZSYWFBB-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-[2-(4-oxo-3H-phthalazin-1-yl)propanoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.0743 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.08158 199.7
[M+Na]+ 476.06352 208.3
[M-H]- 452.06702 202.4
[M+NH4]+ 471.10812 203.0
[M+K]+ 492.03746 201.4
[M+H-H2O]+ 436.07156 191.5
[M+HCOO]- 498.07250 208.9
[M+CH3COO]- 512.08815 206.6
[M+Na-2H]- 474.04897 199.6
[M]+ 453.07375 202.2
[M]- 453.07485 202.2
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.