CID 10338953

Chembl577712

Structural Information

Molecular Formula
C20H21N3O4
SMILES
COC1=CC=C(C=C1)C2=C(C(=O)N3C(=N2)C=C(N3)C(=O)O)C4CCCCC4
InChI
InChI=1S/C20H21N3O4/c1-27-14-9-7-13(8-10-14)18-17(12-5-3-2-4-6-12)19(24)23-16(21-18)11-15(22-23)20(25)26/h7-12,22H,2-6H2,1H3,(H,25,26)
InChIKey
NRBYBFDKYBDJQS-UHFFFAOYSA-N
Compound name
6-cyclohexyl-5-(4-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

367.1532 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.16048 186.0
[M+Na]+ 390.14242 193.5
[M-H]- 366.14592 190.5
[M+NH4]+ 385.18702 195.1
[M+K]+ 406.11636 187.3
[M+H-H2O]+ 350.15046 175.7
[M+HCOO]- 412.15140 200.1
[M+CH3COO]- 426.16705 194.6
[M+Na-2H]- 388.12787 185.9
[M]+ 367.15265 184.6
[M]- 367.15375 184.6
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