CID 122213879

Ab-chfupyca

Structural Information

Molecular Formula
C22H29FN4O2
SMILES
CC(C)C(C(=O)N)NC(=O)C1=CC(=NN1CC2CCCCC2)C3=CC=C(C=C3)F
InChI
InChI=1S/C22H29FN4O2/c1-14(2)20(21(24)28)25-22(29)19-12-18(16-8-10-17(23)11-9-16)26-27(19)13-15-6-4-3-5-7-15/h8-12,14-15,20H,3-7,13H2,1-2H3,(H2,24,28)(H,25,29)
InChIKey
NDYOOVJIZQTGHY-UHFFFAOYSA-N
Compound name
N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(cyclohexylmethyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

20
Patents

400.22745 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.23473 197.5
[M+Na]+ 423.21667 198.9
[M-H]- 399.22017 201.8
[M+NH4]+ 418.26127 205.8
[M+K]+ 439.19061 194.6
[M+H-H2O]+ 383.22471 186.2
[M+HCOO]- 445.22565 211.6
[M+CH3COO]- 459.24130 229.1
[M+Na-2H]- 421.20212 191.4
[M]+ 400.22690 191.2
[M]- 400.22800 191.2
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.