CID 72209339

1228561-10-1

Structural Information

Molecular Formula
C20H23NO4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C1=CC=C(C=C1)C2=CC=CC=C2
InChI
InChI=1S/C20H23NO4/c1-20(2,3)25-19(24)21-17(13-18(22)23)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-12,17H,13H2,1-3H3,(H,21,24)(H,22,23)/t17-/m0/s1
InChIKey
ZWLSFMKIYINIHZ-KRWDZBQOSA-N
Compound name
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.16272 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.169996 181.9
[M+Na]+ 364.151938 185.4
[M-H]- 340.155444 186.7
[M+NH4]+ 359.196543 193.8
[M+K]+ 380.125878 182.8
[M+H-H2O]+ 324.159980 173.9
[M+HCOO]- 386.160921 200.4
[M+CH3COO]- 400.176571 211.3
[M+Na-2H]- 362.137386 183.5
[M]+ 341.16217142 182.6
[M]- 341.16326858 182.6
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

No patent data available for this compound.