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

2
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

patents stripe