CID 15958213

Chembl567309

Structural Information

Molecular Formula
C23H21N3O5
SMILES
COCCC1=C(N=C2C=C(NN2C1=O)C(=O)O)C3=CC=C(C=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C23H21N3O5/c1-30-12-11-18-21(24-20-13-19(23(28)29)25-26(20)22(18)27)16-7-9-17(10-8-16)31-14-15-5-3-2-4-6-15/h2-10,13,25H,11-12,14H2,1H3,(H,28,29)
InChIKey
IFSNCLORRYJXFT-UHFFFAOYSA-N
Compound name
6-(2-methoxyethyl)-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

419.14813 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.15541 198.8
[M+Na]+ 442.13735 207.4
[M-H]- 418.14085 204.0
[M+NH4]+ 437.18195 205.7
[M+K]+ 458.11129 201.0
[M+H-H2O]+ 402.14539 187.6
[M+HCOO]- 464.14633 216.1
[M+CH3COO]- 478.16198 207.4
[M+Na-2H]- 440.12280 200.2
[M]+ 419.14758 203.7
[M]- 419.14868 203.7
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