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]+ 356.18562 186.8
[M+Na]+ 378.16756 189.1
[M-H]- 354.17106 190.8
[M+NH4]+ 373.21216 197.6
[M+K]+ 394.14150 185.6
[M+H-H2O]+ 338.17560 177.7
[M+HCOO]- 400.17654 206.4
[M+CH3COO]- 414.19219 215.8
[M+Na-2H]- 376.15301 186.8
[M]+ 355.17779 188.5
[M]- 355.17889 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.