CID 6448995

N-((4e)-5-(2-furanyl)-3-oxo-4-pentenyl)-l-methionine butyl ester

Structural Information

Molecular Formula
C18H27NO4S
SMILES
CCCCOC(=O)[C@H](CCSC)NCCC(=O)/C=C/C1=CC=CO1
InChI
InChI=1S/C18H27NO4S/c1-3-4-12-23-18(21)17(10-14-24-2)19-11-9-15(20)7-8-16-6-5-13-22-16/h5-8,13,17,19H,3-4,9-12,14H2,1-2H3/b8-7+/t17-/m0/s1
InChIKey
OPKAUDJMFWUKND-OZSKJFCKSA-N
Compound name
butyl (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

353.16608 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.17336 191.1
[M+Na]+ 376.15530 193.6
[M-H]- 352.15880 193.8
[M+NH4]+ 371.19990 204.2
[M+K]+ 392.12924 191.3
[M+H-H2O]+ 336.16334 183.4
[M+HCOO]- 398.16428 206.6
[M+CH3COO]- 412.17993 213.6
[M+Na-2H]- 374.14075 187.3
[M]+ 353.16553 198.4
[M]- 353.16663 198.4
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.