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]+ 342.17000 181.9
[M+Na]+ 364.15194 185.4
[M-H]- 340.15544 186.7
[M+NH4]+ 359.19654 193.8
[M+K]+ 380.12588 182.8
[M+H-H2O]+ 324.15998 173.9
[M+HCOO]- 386.16092 200.4
[M+CH3COO]- 400.17657 211.3
[M+Na-2H]- 362.13739 183.5
[M]+ 341.16217 182.6
[M]- 341.16327 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.