CID 53878417

N-[(1,1-dimethylethoxy)carbonyl]-4-ethynyl-l-phenylalanine

Structural Information

Molecular Formula
C16H19NO4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)C#C)C(=O)O
InChI
InChI=1S/C16H19NO4/c1-5-11-6-8-12(9-7-11)10-13(14(18)19)17-15(20)21-16(2,3)4/h1,6-9,13H,10H2,2-4H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKey
HIBKCGJNRUGNKU-ZDUSSCGKSA-N
Compound name
(2S)-3-(4-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

289.1314 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.138676 173.7
[M+Na]+ 312.120618 180.5
[M-H]- 288.124124 174.1
[M+NH4]+ 307.165223 186.3
[M+K]+ 328.094558 177.5
[M+H-H2O]+ 272.128660 161.4
[M+HCOO]- 334.129601 186.8
[M+CH3COO]- 348.145251 207.7
[M+Na-2H]- 310.106066 173.2
[M]+ 289.13085142 169.1
[M]- 289.13194858 169.1
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

patents stripe