CID 135434533

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

Structural Information

Molecular Formula
C26H19N5O5S
SMILES
C1=CC=C(C=C1)C2=CC(=NN2CC(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O)C5=CC=CC=C5
InChI
InChI=1S/C26H19N5O5S/c32-20(27-17-11-12-37-23(17)24-28-21(26(35)36)22(33)25(34)29-24)14-31-19(16-9-5-2-6-10-16)13-18(30-31)15-7-3-1-4-8-15/h1-13,33H,14H2,(H,27,32)(H,35,36)(H,28,29,34)
InChIKey
AAYZBONNGFEJCG-UHFFFAOYSA-N
Compound name
2-[3-[[2-(3,5-diphenylpyrazol-1-yl)acetyl]amino]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

513.1107 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.11798 214.9
[M+Na]+ 536.09992 222.7
[M-H]- 512.10342 224.8
[M+NH4]+ 531.14452 216.9
[M+K]+ 552.07386 215.1
[M+H-H2O]+ 496.10796 205.2
[M+HCOO]- 558.10890 228.1
[M+CH3COO]- 572.12455 221.8
[M+Na-2H]- 534.08537 211.7
[M]+ 513.11015 217.8
[M]- 513.11125 217.8
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.