CID 23647357

N-{[(2s,3s)-3-(ethoxycarbonyl)oxiran-2-yl]carbonyl}-l-isoleucine

Structural Information

Molecular Formula
C12H19NO6
SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@@H]1[C@H](O1)C(=O)OCC
InChI
InChI=1S/C12H19NO6/c1-4-6(3)7(11(15)16)13-10(14)8-9(19-8)12(17)18-5-2/h6-9H,4-5H2,1-3H3,(H,13,14)(H,15,16)/t6-,7-,8-,9-/m0/s1
InChIKey
MZJYLQZZISBOTF-JBDRJPRFSA-N
Compound name
(2S,3S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

273.12125 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.12853 159.9
[M+Na]+ 296.11047 165.9
[M-H]- 272.11397 163.6
[M+NH4]+ 291.15507 169.1
[M+K]+ 312.08441 165.4
[M+H-H2O]+ 256.11851 153.5
[M+HCOO]- 318.11945 177.7
[M+CH3COO]- 332.13510 202.8
[M+Na-2H]- 294.09592 159.1
[M]+ 273.12070 166.6
[M]- 273.12180 166.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.