CID 11847987

623950-02-7

Structural Information

Molecular Formula
C17H24N2O5
SMILES
CC1=CC(=CC(=C1C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)C)C(=O)N
InChI
InChI=1S/C17H24N2O5/c1-9-6-11(14(18)20)7-10(2)12(9)8-13(15(21)22)19-16(23)24-17(3,4)5/h6-7,13H,8H2,1-5H3,(H2,18,20)(H,19,23)(H,21,22)/t13-/m0/s1
InChIKey
ZLUHLTMMROGKKD-ZDUSSCGKSA-N
Compound name
(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

128
Patents

336.16852 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.17580 179.4
[M+Na]+ 359.15774 185.4
[M+NH4]+ 354.20234 182.2
[M+K]+ 375.13168 184.5
[M-H]- 335.16124 177.5
[M+Na-2H]- 357.14319 179.6
[M]+ 336.16797 179.1
[M]- 336.16907 179.1
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.

Patent stripe

patents stripe