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

2
Patents

289.1314 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.13868 173.7
[M+Na]+ 312.12062 180.5
[M-H]- 288.12412 174.1
[M+NH4]+ 307.16522 186.3
[M+K]+ 328.09456 177.5
[M+H-H2O]+ 272.12866 161.4
[M+HCOO]- 334.12960 186.8
[M+CH3COO]- 348.14525 207.7
[M+Na-2H]- 310.10607 173.2
[M]+ 289.13085 169.1
[M]- 289.13195 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