CID 135434509

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

Structural Information

Molecular Formula
C20H15N5O6S
SMILES
CC1=NN(C(=O)C2=CC=CC=C12)CC(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C20H15N5O6S/c1-9-10-4-2-3-5-11(10)19(29)25(24-9)8-13(26)21-12-6-7-32-16(12)17-22-14(20(30)31)15(27)18(28)23-17/h2-7,27H,8H2,1H3,(H,21,26)(H,30,31)(H,22,23,28)
InChIKey
ORZLPXXCNAODTL-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[3-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.0743 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.08158 202.1
[M+Na]+ 476.06352 212.3
[M-H]- 452.06702 206.4
[M+NH4]+ 471.10812 206.4
[M+K]+ 492.03746 205.3
[M+H-H2O]+ 436.07156 193.4
[M+HCOO]- 498.07250 213.6
[M+CH3COO]- 512.08815 209.9
[M+Na-2H]- 474.04897 202.2
[M]+ 453.07375 207.1
[M]- 453.07485 207.1
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.