CID 15958208

Chembl566436

Structural Information

Molecular Formula
C27H27N3O5
SMILES
COC1=CC=CC(=C1)COC2=CC=C(C=C2)C3=C(C(=O)N4C(=N3)C=C(N4)C(=O)O)C5CCCCC5
InChI
InChI=1S/C27H27N3O5/c1-34-21-9-5-6-17(14-21)16-35-20-12-10-19(11-13-20)25-24(18-7-3-2-4-8-18)26(31)30-23(28-25)15-22(29-30)27(32)33/h5-6,9-15,18,29H,2-4,7-8,16H2,1H3,(H,32,33)
InChIKey
HKVYVEJBBMWOTM-UHFFFAOYSA-N
Compound name
6-cyclohexyl-5-[4-[(3-methoxyphenyl)methoxy]phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

473.19507 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.20235 213.1
[M+Na]+ 496.18429 218.7
[M-H]- 472.18779 220.3
[M+NH4]+ 491.22889 217.0
[M+K]+ 512.15823 211.9
[M+H-H2O]+ 456.19233 200.6
[M+HCOO]- 518.19327 225.7
[M+CH3COO]- 532.20892 219.4
[M+Na-2H]- 494.16974 211.1
[M]+ 473.19452 212.8
[M]- 473.19562 212.8
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.