CID 6448994

(e)-n-((4e)-5-(2-furanyl)-3-oxo-4-pentenyl)-l-methionine methyl ester

Structural Information

Molecular Formula
C15H21NO4S
SMILES
COC(=O)[C@H](CCSC)NCCC(=O)/C=C/C1=CC=CO1
InChI
InChI=1S/C15H21NO4S/c1-19-15(18)14(8-11-21-2)16-9-7-12(17)5-6-13-4-3-10-20-13/h3-6,10,14,16H,7-9,11H2,1-2H3/b6-5+/t14-/m0/s1
InChIKey
MKOHQSVCHJEBCA-GJBLVYBDSA-N
Compound name
methyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-4-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.11914 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.12642 177.7
[M+Na]+ 334.10836 181.5
[M-H]- 310.11186 181.0
[M+NH4]+ 329.15296 192.6
[M+K]+ 350.08230 179.9
[M+H-H2O]+ 294.11640 170.6
[M+HCOO]- 356.11734 194.2
[M+CH3COO]- 370.13299 204.7
[M+Na-2H]- 332.09381 175.4
[M]+ 311.11859 184.0
[M]- 311.11969 184.0
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.