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
1
Annotation Hits

1
References

21
Patents

400.22745 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.234726 197.5
[M+Na]+ 423.216668 198.9
[M-H]- 399.220174 201.8
[M+NH4]+ 418.261273 205.8
[M+K]+ 439.190608 194.6
[M+H-H2O]+ 383.224710 186.2
[M+HCOO]- 445.225651 211.6
[M+CH3COO]- 459.241301 229.1
[M+Na-2H]- 421.202116 191.4
[M]+ 400.22690142 191.2
[M]- 400.22799858 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

literature stripe

Patent stripe

patents stripe