CID 15958233

Chembl566031

Structural Information

Molecular Formula
C24H21N3O4
SMILES
C=CCCC1=C(N=C2C=C(NN2C1=O)C(=O)O)C3=CC=C(C=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C24H21N3O4/c1-2-3-9-19-22(25-21-14-20(24(29)30)26-27(21)23(19)28)17-10-12-18(13-11-17)31-15-16-7-5-4-6-8-16/h2,4-8,10-14,26H,1,3,9,15H2,(H,29,30)
InChIKey
BPDXVBQTELCZII-UHFFFAOYSA-N
Compound name
6-but-3-enyl-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

4
Patents

415.1532 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.16048 200.2
[M+Na]+ 438.14242 208.9
[M-H]- 414.14592 205.2
[M+NH4]+ 433.18702 207.3
[M+K]+ 454.11636 200.9
[M+H-H2O]+ 398.15046 189.1
[M+HCOO]- 460.15140 217.2
[M+CH3COO]- 474.16705 208.5
[M+Na-2H]- 436.12787 200.9
[M]+ 415.15265 203.4
[M]- 415.15375 203.4
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