CID 53878417

N-boc-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 166.6
[M+Na]+ 312.12062 174.8
[M+NH4]+ 307.16522 168.0
[M+K]+ 328.09456 168.5
[M-H]- 288.12412 157.8
[M+Na-2H]- 310.10607 166.5
[M]+ 289.13085 164.1
[M]- 289.13195 164.1
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