CID 6449388

L-isoleucine, n-(5-(2-furanyl)-3-oxo-4-pentenyl)-, methyl ester

Structural Information

Molecular Formula
C16H23NO4
SMILES
CC[C@H](C)[C@@H](C(=O)OC)NCCC(=O)/C=C/C1=CC=CO1
InChI
InChI=1S/C16H23NO4/c1-4-12(2)15(16(19)20-3)17-10-9-13(18)7-8-14-6-5-11-21-14/h5-8,11-12,15,17H,4,9-10H2,1-3H3/b8-7+/t12-,15-/m0/s1
InChIKey
SKWTWRKXLNPDDI-AVDDZBROSA-N
Compound name
methyl (2S,3S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.16272 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.17000 172.8
[M+Na]+ 316.15194 179.1
[M+NH4]+ 311.19654 177.1
[M+K]+ 332.12588 177.5
[M-H]- 292.15544 172.7
[M+Na-2H]- 314.13739 173.3
[M]+ 293.16217 173.0
[M]- 293.16327 173.0
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.