CID 6448993

L-phenylalanine, n-((4e)-5-(2-furanyl)-3-oxo-4-pentenyl)-, methyl ester

Structural Information

Molecular Formula
C19H21NO4
SMILES
COC(=O)[C@H](CC1=CC=CC=C1)NCCC(=O)/C=C/C2=CC=CO2
InChI
InChI=1S/C19H21NO4/c1-23-19(22)18(14-15-6-3-2-4-7-15)20-12-11-16(21)9-10-17-8-5-13-24-17/h2-10,13,18,20H,11-12,14H2,1H3/b10-9+/t18-/m0/s1
InChIKey
QWUUDRLPFVABOC-BBVFFXRHSA-N
Compound name
methyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.14706 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.154336 181.1
[M+Na]+ 350.136278 184.3
[M-H]- 326.139784 187.4
[M+NH4]+ 345.180883 194.2
[M+K]+ 366.110218 182.3
[M+H-H2O]+ 310.144320 172.8
[M+HCOO]- 372.145261 203.0
[M+CH3COO]- 386.160911 208.8
[M+Na-2H]- 348.121726 181.5
[M]+ 327.14651142 184.0
[M]- 327.14760858 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.