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 171.7
[M+Na]+ 312.12062 177.6
[M-H]- 288.12412 172.7
[M+NH4]+ 307.16522 184.5
[M+K]+ 328.09456 174.9
[M+H-H2O]+ 272.12866 158.3
[M+HCOO]- 334.12960 186.6
[M+CH3COO]- 348.14525 209.3
[M+Na-2H]- 310.10607 170.6
[M]+ 289.13085 168.3
[M]- 289.13195 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.