CID 15958212

Chembl567308

Structural Information

Molecular Formula
C24H23N3O4
SMILES
CC(C)CC1=C(N=C2C=C(NN2C1=O)C(=O)O)C3=CC=C(C=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C24H23N3O4/c1-15(2)12-19-22(25-21-13-20(24(29)30)26-27(21)23(19)28)17-8-10-18(11-9-17)31-14-16-6-4-3-5-7-16/h3-11,13,15,26H,12,14H2,1-2H3,(H,29,30)
InChIKey
SSUYBBXQKDZZMQ-UHFFFAOYSA-N
Compound name
6-(2-methylpropyl)-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

5
Patents

417.16885 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.17613 200.5
[M+Na]+ 440.15807 208.6
[M-H]- 416.16157 205.7
[M+NH4]+ 435.20267 207.6
[M+K]+ 456.13201 201.8
[M+H-H2O]+ 400.16611 189.7
[M+HCOO]- 462.16705 216.4
[M+CH3COO]- 476.18270 208.7
[M+Na-2H]- 438.14352 200.2
[M]+ 417.16830 203.9
[M]- 417.16940 203.9
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