CID 6449388

136789-12-3

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]+ 294.169996 175.1
[M+Na]+ 316.151938 178.2
[M-H]- 292.155444 178.3
[M+NH4]+ 311.196543 190.1
[M+K]+ 332.125878 177.9
[M+H-H2O]+ 276.159980 168.0
[M+HCOO]- 338.160921 195.5
[M+CH3COO]- 352.176571 205.0
[M+Na-2H]- 314.137386 173.6
[M]+ 293.16217142 178.9
[M]- 293.16326858 178.9
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.