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

141
Patents

336.16852 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.175796 179.1
[M+Na]+ 359.157738 183.5
[M-H]- 335.161244 180.9
[M+NH4]+ 354.202343 191.4
[M+K]+ 375.131678 182.8
[M+H-H2O]+ 319.165780 172.6
[M+HCOO]- 381.166721 197.0
[M+CH3COO]- 395.182371 216.3
[M+Na-2H]- 357.143186 176.6
[M]+ 336.16797142 180.4
[M]- 336.16906858 180.4
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