CID 3046027

Erythro-beta-(3-bromo-1-oxopropoxy)-n-(1-oxo-2-propenyl)-dl-phenylalanine ethyl ester

Structural Information

Molecular Formula
C17H20BrNO5
SMILES
CCOC(=O)[C@@H]([C@@H](C1=CC=CC=C1)OC(=O)CCBr)NC(=O)C=C
InChI
InChI=1S/C17H20BrNO5/c1-3-13(20)19-15(17(22)23-4-2)16(24-14(21)10-11-18)12-8-6-5-7-9-12/h3,5-9,15-16H,1,4,10-11H2,2H3,(H,19,20)/t15-,16-/m1/s1
InChIKey
YDOGTQXEDWPXAI-HZPDHXFCSA-N
Compound name
ethyl (2R,3R)-3-(3-bromopropanoyloxy)-3-phenyl-2-(prop-2-enoylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.0525 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.05978 185.0
[M+Na]+ 420.04172 190.4
[M-H]- 396.04522 189.5
[M+NH4]+ 415.08632 198.6
[M+K]+ 436.01566 180.2
[M+H-H2O]+ 380.04976 182.2
[M+HCOO]- 442.05070 202.1
[M+CH3COO]- 456.06635 217.4
[M+Na-2H]- 418.02717 184.3
[M]+ 397.05195 205.9
[M]- 397.05305 205.9
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.