CID 15958118

Schembl4708838

Structural Information

Molecular Formula
C26H25N3O2
SMILES
C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C(=O)O)C4=CC=C(C=C4)CC5=CC=CC=C5
InChI
InChI=1S/C26H25N3O2/c30-26(31)23-17-28-29-24(21-9-5-2-6-10-21)22(16-27-25(23)29)20-13-11-19(12-14-20)15-18-7-3-1-4-8-18/h1,3-4,7-8,11-14,16-17,21H,2,5-6,9-10,15H2,(H,30,31)
InChIKey
PJPRRKMNJANPOS-UHFFFAOYSA-N
Compound name
6-(4-benzylphenyl)-7-cyclohexylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

411.19467 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.20195 200.7
[M+Na]+ 434.18389 206.3
[M-H]- 410.18739 208.5
[M+NH4]+ 429.22849 207.8
[M+K]+ 450.15783 198.1
[M+H-H2O]+ 394.19193 187.9
[M+HCOO]- 456.19287 214.7
[M+CH3COO]- 470.20852 208.0
[M+Na-2H]- 432.16934 200.4
[M]+ 411.19412 197.5
[M]- 411.19522 197.5
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