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]+ 290.138676 171.7
[M+Na]+ 312.120618 177.6
[M-H]- 288.124124 172.7
[M+NH4]+ 307.165223 184.5
[M+K]+ 328.094558 174.9
[M+H-H2O]+ 272.128660 158.3
[M+HCOO]- 334.129601 186.6
[M+CH3COO]- 348.145251 209.3
[M+Na-2H]- 310.106066 170.6
[M]+ 289.13085142 168.3
[M]- 289.13194858 168.3
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.