CID 52106

L-n-benzyloxycarbonyl-3,3-dimethylalanine 2-propynyl ester

Structural Information

Molecular Formula
C16H19NO4
SMILES
CC(C)C(C(=O)OCC#C)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C16H19NO4/c1-4-10-20-15(18)14(12(2)3)17-16(19)21-11-13-8-6-5-7-9-13/h1,5-9,12,14H,10-11H2,2-3H3,(H,17,19)
InChIKey
AHVKUWXEUVEHIV-UHFFFAOYSA-N
Compound name
prop-2-ynyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 167.7
[M+Na]+ 312.12062 176.0
[M+NH4]+ 307.16522 169.4
[M+K]+ 328.09456 168.8
[M-H]- 288.12412 159.6
[M+Na-2H]- 310.10607 168.0
[M]+ 289.13085 165.4
[M]- 289.13195 165.4
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.