CID 6448992

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

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]+ 336.21694 189.2
[M+Na]+ 358.19888 191.0
[M-H]- 334.20238 191.7
[M+NH4]+ 353.24348 202.4
[M+K]+ 374.17282 189.9
[M+H-H2O]+ 318.20692 181.5
[M+HCOO]- 380.20786 208.6
[M+CH3COO]- 394.22351 213.9
[M+Na-2H]- 356.18433 186.0
[M]+ 335.20911 194.0
[M]- 335.21021 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.