CID 5276836

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

Structural Information

Molecular Formula
C17H27NO3
SMILES
CCCCCCCOC(=O)C(CC1=CC=C(C=C1)OC)N
InChI
InChI=1S/C17H27NO3/c1-3-4-5-6-7-12-21-17(19)16(18)13-14-8-10-15(20-2)11-9-14/h8-11,16H,3-7,12-13,18H2,1-2H3
InChIKey
IQSNDJJDRWJEFV-UHFFFAOYSA-N
Compound name
heptyl 2-amino-3-(4-methoxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

293.1991 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.20638 174.4
[M+Na]+ 316.18832 178.1
[M-H]- 292.19182 176.3
[M+NH4]+ 311.23292 189.2
[M+K]+ 332.16226 175.8
[M+H-H2O]+ 276.19636 166.7
[M+HCOO]- 338.19730 195.5
[M+CH3COO]- 352.21295 207.0
[M+Na-2H]- 314.17377 174.3
[M]+ 293.19855 178.1
[M]- 293.19965 178.1
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.