CID 9820434

423169-68-0

Structural Information

Molecular Formula
C20H25NO3
SMILES
CN(CCCOC1=CC=C(C=C1)CC2=CC=CC=C2)CCC(=O)O
InChI
InChI=1S/C20H25NO3/c1-21(14-12-20(22)23)13-5-15-24-19-10-8-18(9-11-19)16-17-6-3-2-4-7-17/h2-4,6-11H,5,12-16H2,1H3,(H,22,23)
InChIKey
HSXNVULMYZGNGF-UHFFFAOYSA-N
Compound name
3-[3-(4-benzylphenoxy)propyl-methylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

55
Patents

327.18344 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.19072 180.8
[M+Na]+ 350.17266 192.5
[M+NH4]+ 345.21726 187.6
[M+K]+ 366.14660 185.0
[M-H]- 326.17616 184.8
[M+Na-2H]- 348.15811 188.2
[M]+ 327.18289 183.5
[M]- 327.18399 183.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe