CID 467742

Methyl (2s)-4-methyl-2-[[(2r,3r)-3-phenethyloxirane-2-carbonyl]amino]pentanoate

Structural Information

Molecular Formula
C18H25NO4
SMILES
CC(C)C[C@@H](C(=O)OC)NC(=O)[C@H]1[C@H](O1)CCC2=CC=CC=C2
InChI
InChI=1S/C18H25NO4/c1-12(2)11-14(18(21)22-3)19-17(20)16-15(23-16)10-9-13-7-5-4-6-8-13/h4-8,12,14-16H,9-11H2,1-3H3,(H,19,20)/t14-,15+,16+/m0/s1
InChIKey
LXFHHEKBEKRCPL-ARFHVFGLSA-N
Compound name
methyl (2S)-4-methyl-2-[[(2R,3R)-3-(2-phenylethyl)oxirane-2-carbonyl]amino]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.17834 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.18562 174.6
[M+Na]+ 342.16756 179.8
[M-H]- 318.17106 182.0
[M+NH4]+ 337.21216 182.6
[M+K]+ 358.14150 178.2
[M+H-H2O]+ 302.17560 166.7
[M+HCOO]- 364.17654 194.1
[M+CH3COO]- 378.19219 213.6
[M+Na-2H]- 340.15301 174.7
[M]+ 319.17779 181.0
[M]- 319.17889 181.0
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.