CID 5276837

Octyl 2-amino-3-(4-methoxyphenyl)propanoate

Structural Information

Molecular Formula
C18H29NO3
SMILES
CCCCCCCCOC(=O)C(CC1=CC=C(C=C1)OC)N
InChI
InChI=1S/C18H29NO3/c1-3-4-5-6-7-8-13-22-18(20)17(19)14-15-9-11-16(21-2)12-10-15/h9-12,17H,3-8,13-14,19H2,1-2H3
InChIKey
ZIAPNUCABQJVDQ-UHFFFAOYSA-N
Compound name
octyl 2-amino-3-(4-methoxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

307.21475 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.22203 179.0
[M+Na]+ 330.20397 182.2
[M-H]- 306.20747 180.7
[M+NH4]+ 325.24857 193.2
[M+K]+ 346.17791 179.7
[M+H-H2O]+ 290.21201 171.0
[M+HCOO]- 352.21295 199.8
[M+CH3COO]- 366.22860 210.0
[M+Na-2H]- 328.18942 178.3
[M]+ 307.21420 183.0
[M]- 307.21530 183.0
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

No patent data available for this compound.