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

137
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 179.1
[M+Na]+ 359.15774 183.5
[M-H]- 335.16124 180.9
[M+NH4]+ 354.20234 191.4
[M+K]+ 375.13168 182.8
[M+H-H2O]+ 319.16578 172.6
[M+HCOO]- 381.16672 197.0
[M+CH3COO]- 395.18237 216.3
[M+Na-2H]- 357.14319 176.6
[M]+ 336.16797 180.4
[M]- 336.16907 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