CID 15958236

Chembl566237

Structural Information

Molecular Formula
C27H21N3O4
SMILES
C1=CC=C(C=C1)CC2=C(N=C3C=C(NN3C2=O)C(=O)O)C4=CC=C(C=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C27H21N3O4/c31-26-22(15-18-7-3-1-4-8-18)25(28-24-16-23(27(32)33)29-30(24)26)20-11-13-21(14-12-20)34-17-19-9-5-2-6-10-19/h1-14,16,29H,15,17H2,(H,32,33)
InChIKey
JMFKNSMPMOEFGG-UHFFFAOYSA-N
Compound name
6-benzyl-7-oxo-5-(4-phenylmethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

451.1532 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.160476 208.3
[M+Na]+ 474.142418 216.3
[M-H]- 450.145924 216.3
[M+NH4]+ 469.187023 213.2
[M+K]+ 490.116358 208.1
[M+H-H2O]+ 434.150460 195.8
[M+HCOO]- 496.151401 224.9
[M+CH3COO]- 510.167051 215.9
[M+Na-2H]- 472.127866 209.7
[M]+ 451.15265142 210.2
[M]- 451.15374858 210.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe