CID 6448992

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

Structural Information

Molecular Formula
C19H29NO4
SMILES
CCCCOC(=O)[C@H]([C@@H](C)CC)NCCC(=O)/C=C/C1=CC=CO1
InChI
InChI=1S/C19H29NO4/c1-4-6-13-24-19(22)18(15(3)5-2)20-12-11-16(21)9-10-17-8-7-14-23-17/h7-10,14-15,18,20H,4-6,11-13H2,1-3H3/b10-9+/t15-,18-/m0/s1
InChIKey
NMMZCNNGHFNFLP-REZMZDAPSA-N
Compound name
butyl (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

335.20966 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.216936 189.2
[M+Na]+ 358.198878 191.0
[M-H]- 334.202384 191.7
[M+NH4]+ 353.243483 202.4
[M+K]+ 374.172818 189.9
[M+H-H2O]+ 318.206920 181.5
[M+HCOO]- 380.207861 208.6
[M+CH3COO]- 394.223511 213.9
[M+Na-2H]- 356.184326 186.0
[M]+ 335.20911142 194.0
[M]- 335.21020858 194.0
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.