CID 6448991

159086-00-7

Structural Information

Molecular Formula
C16H23NO4
SMILES
CC(C)C[C@@H](C(=O)OC)NCCC(=O)/C=C/C1=CC=CO1
InChI
InChI=1S/C16H23NO4/c1-12(2)11-15(16(19)20-3)17-9-8-13(18)6-7-14-5-4-10-21-14/h4-7,10,12,15,17H,8-9,11H2,1-3H3/b7-6+/t15-/m0/s1
InChIKey
PKGFGZCXWHOIMD-LFAOLKIESA-N
Compound name
methyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-4-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 175.1
[M+Na]+ 316.15194 178.2
[M-H]- 292.15544 178.3
[M+NH4]+ 311.19654 190.1
[M+K]+ 332.12588 177.9
[M+H-H2O]+ 276.15998 168.0
[M+HCOO]- 338.16092 195.5
[M+CH3COO]- 352.17657 205.0
[M+Na-2H]- 314.13739 173.6
[M]+ 293.16217 178.9
[M]- 293.16327 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.