CID 15957952

Schembl4706893

Structural Information

Molecular Formula
C27H27N3O3
SMILES
COC(=O)C1=NN2C(=C1)N=CC(=C2C3CCCCC3)C4=CC=C(C=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C27H27N3O3/c1-32-27(31)24-16-25-28-17-23(26(30(25)29-24)21-10-6-3-7-11-21)20-12-14-22(15-13-20)33-18-19-8-4-2-5-9-19/h2,4-5,8-9,12-17,21H,3,6-7,10-11,18H2,1H3
InChIKey
DKQFFACIPRKJHQ-UHFFFAOYSA-N
Compound name
methyl 7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

441.20523 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.21251 208.5
[M+Na]+ 464.19445 213.7
[M-H]- 440.19795 217.3
[M+NH4]+ 459.23905 214.9
[M+K]+ 480.16839 207.0
[M+H-H2O]+ 424.20249 194.8
[M+HCOO]- 486.20343 223.6
[M+CH3COO]- 500.21908 215.7
[M+Na-2H]- 462.17990 208.0
[M]+ 441.20468 208.4
[M]- 441.20578 208.4
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

patents stripe