CID 100062

Oh-ubenimex

Structural Information

Molecular Formula
C16H24N2O5
SMILES
CC(C)CC(C(=O)O)NC(=O)C(C(CC1=CC=C(C=C1)O)N)O
InChI
InChI=1S/C16H24N2O5/c1-9(2)7-13(16(22)23)18-15(21)14(20)12(17)8-10-3-5-11(19)6-4-10/h3-6,9,12-14,19-20H,7-8,17H2,1-2H3,(H,18,21)(H,22,23)
InChIKey
FRMXVEDKXFUWRZ-UHFFFAOYSA-N
Compound name
2-[[3-amino-2-hydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.16852 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.175796 178.6
[M+Na]+ 347.157738 179.4
[M-H]- 323.161244 176.7
[M+NH4]+ 342.202343 188.9
[M+K]+ 363.131678 178.4
[M+H-H2O]+ 307.165780 171.4
[M+HCOO]- 369.166721 193.1
[M+CH3COO]- 383.182371 210.1
[M+Na-2H]- 345.143186 173.1
[M]+ 324.16797142 175.0
[M]- 324.16906858 175.0
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

No patent data available for this compound.