CID 15958240

Chembl567105

Structural Information

Molecular Formula
C25H23N3O3
SMILES
C1CCC(CC1)C2=C(N=C3C=C(NN3C2=O)C(=O)O)C4=CC=C(C=C4)C5=CC=CC=C5
InChI
InChI=1S/C25H23N3O3/c29-24-22(18-9-5-2-6-10-18)23(26-21-15-20(25(30)31)27-28(21)24)19-13-11-17(12-14-19)16-7-3-1-4-8-16/h1,3-4,7-8,11-15,18,27H,2,5-6,9-10H2,(H,30,31)
InChIKey
XTKWSNJVHYSZCI-UHFFFAOYSA-N
Compound name
6-cyclohexyl-7-oxo-5-(4-phenylphenyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

413.17395 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.18123 199.3
[M+Na]+ 436.16317 205.8
[M-H]- 412.16667 206.5
[M+NH4]+ 431.20777 205.8
[M+K]+ 452.13711 197.4
[M+H-H2O]+ 396.17121 187.3
[M+HCOO]- 458.17215 212.5
[M+CH3COO]- 472.18780 206.6
[M+Na-2H]- 434.14862 198.6
[M]+ 413.17340 195.4
[M]- 413.17450 195.4
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