CID 251700

N-benzoyl-3-(2,6-dimethoxyphenyl)alanine

Structural Information

Molecular Formula
C18H19NO5
SMILES
COC1=C(C(=CC=C1)OC)CC(C(=O)O)NC(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H19NO5/c1-23-15-9-6-10-16(24-2)13(15)11-14(18(21)22)19-17(20)12-7-4-3-5-8-12/h3-10,14H,11H2,1-2H3,(H,19,20)(H,21,22)
InChIKey
OWCQIUGJSIZQLX-UHFFFAOYSA-N
Compound name
2-benzamido-3-(2,6-dimethoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.1263 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.13358 175.8
[M+Na]+ 352.11552 180.3
[M-H]- 328.11902 180.9
[M+NH4]+ 347.16012 188.0
[M+K]+ 368.08946 178.3
[M+H-H2O]+ 312.12356 167.3
[M+HCOO]- 374.12450 196.7
[M+CH3COO]- 388.14015 209.7
[M+Na-2H]- 350.10097 176.8
[M]+ 329.12575 178.3
[M]- 329.12685 178.3
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.