CID 173884

62989-73-5

Structural Information

Molecular Formula
C17H24N4O2
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)[C@H](CC(C)C)N
InChI
InChI=1S/C17H24N4O2/c1-11(2)10-14(18)16(22)19-15-12(3)20(4)21(17(15)23)13-8-6-5-7-9-13/h5-9,11,14H,10,18H2,1-4H3,(H,19,22)/t14-/m0/s1
InChIKey
CWAVOMKTMZURCR-AWEZNQCLSA-N
Compound name
(2S)-2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

34
Patents

316.1899 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.19718 177.2
[M+Na]+ 339.17912 183.9
[M-H]- 315.18262 181.7
[M+NH4]+ 334.22372 190.3
[M+K]+ 355.15306 180.4
[M+H-H2O]+ 299.18716 168.4
[M+HCOO]- 361.18810 198.0
[M+CH3COO]- 375.20375 215.0
[M+Na-2H]- 337.16457 174.8
[M]+ 316.18935 177.9
[M]- 316.19045 177.9
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