CID 71310370

1217457-67-4

Structural Information

Molecular Formula
C15H20ClNO4
SMILES
C[C@@H]([C@@H](C1=CC=C(C=C1)Cl)NC(=O)OC(C)(C)C)C(=O)O
InChI
InChI=1S/C15H20ClNO4/c1-9(13(18)19)12(10-5-7-11(16)8-6-10)17-14(20)21-15(2,3)4/h5-9,12H,1-4H3,(H,17,20)(H,18,19)/t9-,12-/m0/s1
InChIKey
NGZGAVAHPCNQJR-CABZTGNLSA-N
Compound name
(2S,3S)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

313.1081 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.11538 171.0
[M+Na]+ 336.09732 179.6
[M+NH4]+ 331.14192 176.0
[M+K]+ 352.07126 176.7
[M-H]- 312.10082 169.9
[M+Na-2H]- 334.08277 173.6
[M]+ 313.10755 171.8
[M]- 313.10865 171.8
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