CID 5276840

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

Structural Information

Molecular Formula
C21H35NO3
SMILES
CCCCCCCCCCCOC(=O)C(CC1=CC=C(C=C1)OC)N
InChI
InChI=1S/C21H35NO3/c1-3-4-5-6-7-8-9-10-11-16-25-21(23)20(22)17-18-12-14-19(24-2)15-13-18/h12-15,20H,3-11,16-17,22H2,1-2H3
InChIKey
UIOMWKJVIRSXLP-UHFFFAOYSA-N
Compound name
undecyl 2-amino-3-(4-methoxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

349.2617 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.26898 192.6
[M+Na]+ 372.25092 194.5
[M-H]- 348.25442 193.7
[M+NH4]+ 367.29552 205.0
[M+K]+ 388.22486 191.3
[M+H-H2O]+ 332.25896 184.0
[M+HCOO]- 394.25990 212.3
[M+CH3COO]- 408.27555 218.9
[M+Na-2H]- 370.23637 190.3
[M]+ 349.26115 197.7
[M]- 349.26225 197.7
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.