CID 3044580

Wk 30 dihydrochloride

Structural Information

Molecular Formula
C17H23N3O3
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N[C@@H](CC(C)C)C(=O)O
InChI
InChI=1S/C17H23N3O3/c1-11(2)10-14(17(22)23)18-15-12(3)19(4)20(16(15)21)13-8-6-5-7-9-13/h5-9,11,14,18H,10H2,1-4H3,(H,22,23)/t14-/m0/s1
InChIKey
JBDLHMLZWPDGIK-AWEZNQCLSA-N
Compound name
(2S)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.17395 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.18123 176.0
[M+Na]+ 340.16317 185.9
[M+NH4]+ 335.20777 180.5
[M+K]+ 356.13711 183.9
[M-H]- 316.16667 176.6
[M+Na-2H]- 338.14862 179.6
[M]+ 317.17340 177.1
[M]- 317.17450 177.1
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.

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No patent data available for this compound.