CID 2787004

N-[(4-methylphenoxy)acetyl]phenylalanine

Structural Information

Molecular Formula
C18H19NO4
SMILES
CC1=CC=C(C=C1)OCC(=O)NC(CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C18H19NO4/c1-13-7-9-15(10-8-13)23-12-17(20)19-16(18(21)22)11-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,19,20)(H,21,22)
InChIKey
FRCCOVWVDLDBBG-UHFFFAOYSA-N
Compound name
2-[[2-(4-methylphenoxy)acetyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

313.1314 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.138676 173.5
[M+Na]+ 336.120618 177.2
[M-H]- 312.124124 178.2
[M+NH4]+ 331.165223 186.1
[M+K]+ 352.094558 174.4
[M+H-H2O]+ 296.128660 165.0
[M+HCOO]- 358.129601 194.2
[M+CH3COO]- 372.145251 206.2
[M+Na-2H]- 334.106066 175.0
[M]+ 313.13085142 174.0
[M]- 313.13194858 174.0
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

patents stripe