CID 15958219

Chembl565413

Structural Information

Molecular Formula
C28H29N3O4
SMILES
C1CCC(CC1)CCC2=C(N=C3C=C(NN3C2=O)C(=O)O)C4=CC=C(C=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C28H29N3O4/c32-27-23(16-11-19-7-3-1-4-8-19)26(29-25-17-24(28(33)34)30-31(25)27)21-12-14-22(15-13-21)35-18-20-9-5-2-6-10-20/h2,5-6,9-10,12-15,17,19,30H,1,3-4,7-8,11,16,18H2,(H,33,34)
InChIKey
ZGVXMVXUMFBHAZ-UHFFFAOYSA-N
Compound name
6-(2-cyclohexylethyl)-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

14
Patents

471.21582 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.22310 214.1
[M+Na]+ 494.20504 218.7
[M-H]- 470.20854 220.6
[M+NH4]+ 489.24964 217.9
[M+K]+ 510.17898 210.7
[M+H-H2O]+ 454.21308 201.2
[M+HCOO]- 516.21402 226.2
[M+CH3COO]- 530.22967 219.8
[M+Na-2H]- 492.19049 212.1
[M]+ 471.21527 212.2
[M]- 471.21637 212.2
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