CID 15958210

Chembl567320

Structural Information

Molecular Formula
C25H23N3O4
SMILES
C1CCC(CC1)C2=C(N=C3C=C(NN3C2=O)C(=O)O)C4=CC=C(C=C4)OC5=CC=CC=C5
InChI
InChI=1S/C25H23N3O4/c29-24-22(16-7-3-1-4-8-16)23(26-21-15-20(25(30)31)27-28(21)24)17-11-13-19(14-12-17)32-18-9-5-2-6-10-18/h2,5-6,9-16,27H,1,3-4,7-8H2,(H,30,31)
InChIKey
ADUNWPWWABBFOS-UHFFFAOYSA-N
Compound name
6-cyclohexyl-7-oxo-5-(4-phenoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

429.16885 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.17613 201.6
[M+Na]+ 452.15807 207.7
[M-H]- 428.16157 208.8
[M+NH4]+ 447.20267 207.2
[M+K]+ 468.13201 200.2
[M+H-H2O]+ 412.16611 189.4
[M+HCOO]- 474.16705 214.8
[M+CH3COO]- 488.18270 208.6
[M+Na-2H]- 450.14352 201.1
[M]+ 429.16830 198.9
[M]- 429.16940 198.9
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