CID 3070187

Brn 5303095

Structural Information

Molecular Formula
C21H25NO4
SMILES
CCCOC1=CC=C(C=C1)C(=O)CCN[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C21H25NO4/c1-2-14-26-18-10-8-17(9-11-18)20(23)12-13-22-19(21(24)25)15-16-6-4-3-5-7-16/h3-11,19,22H,2,12-15H2,1H3,(H,24,25)/t19-/m0/s1
InChIKey
GUFCNFQKKPMNMS-IBGZPJMESA-N
Compound name
(2S)-2-[[3-oxo-3-(4-propoxyphenyl)propyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.17834 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.185616 186.8
[M+Na]+ 378.167558 189.1
[M-H]- 354.171064 190.8
[M+NH4]+ 373.212163 197.6
[M+K]+ 394.141498 185.6
[M+H-H2O]+ 338.175600 177.7
[M+HCOO]- 400.176541 206.4
[M+CH3COO]- 414.192191 215.8
[M+Na-2H]- 376.153006 186.8
[M]+ 355.17779142 188.5
[M]- 355.17888858 188.5
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.