CID 364927

Nsc631813

Structural Information

Molecular Formula
C21H24N4O3
SMILES
C1C2CC3CC1CC(C2)C3NC(=O)C(=O)C4C(=NN(C4=O)C5=CC=CC=C5)N
InChI
InChI=1S/C21H24N4O3/c22-19-16(21(28)25(24-19)15-4-2-1-3-5-15)18(26)20(27)23-17-13-7-11-6-12(9-13)10-14(17)8-11/h1-5,11-14,16-17H,6-10H2,(H2,22,24)(H,23,27)
InChIKey
DRJICFHBTSTXRC-UHFFFAOYSA-N
Compound name
N-(2-adamantyl)-2-(3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-oxoacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.18484 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.19212 180.1
[M+Na]+ 403.17406 180.0
[M-H]- 379.17756 178.2
[M+NH4]+ 398.21866 194.6
[M+K]+ 419.14800 176.3
[M+H-H2O]+ 363.18210 171.4
[M+HCOO]- 425.18304 184.5
[M+CH3COO]- 439.19869 185.4
[M+Na-2H]- 401.15951 183.8
[M]+ 380.18429 178.3
[M]- 380.18539 178.3
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

No patent data available for this compound.