CID 6444236

159086-03-0

Structural Information

Molecular Formula
C22H27NO4
SMILES
CCCCOC(=O)[C@H](CC1=CC=CC=C1)NCCC(=O)/C=C/C2=CC=CO2
InChI
InChI=1S/C22H27NO4/c1-2-3-15-27-22(25)21(17-18-8-5-4-6-9-18)23-14-13-19(24)11-12-20-10-7-16-26-20/h4-12,16,21,23H,2-3,13-15,17H2,1H3/b12-11+/t21-/m0/s1
InChIKey
MDNDOHPJDIDCLS-VIOKTNGOSA-N
Compound name
butyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

369.194 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.20128 193.3
[M+Na]+ 392.18322 201.7
[M+NH4]+ 387.22782 198.1
[M+K]+ 408.15716 197.4
[M-H]- 368.18672 196.2
[M+Na-2H]- 390.16867 196.9
[M]+ 369.19345 194.9
[M]- 369.19455 194.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.