CID 6448997

(e)-n-(5-(2-furanyl)-3-oxo-4-pentenyl)-l-tryptophan phenyl ester

Structural Information

Molecular Formula
C26H24N2O4
SMILES
C1=CC=C(C=C1)OC(=O)[C@H](CC2=CNC3=CC=CC=C32)NCCC(=O)/C=C/C4=CC=CO4
InChI
InChI=1S/C26H24N2O4/c29-20(12-13-21-9-6-16-31-21)14-15-27-25(26(30)32-22-7-2-1-3-8-22)17-19-18-28-24-11-5-4-10-23(19)24/h1-13,16,18,25,27-28H,14-15,17H2/b13-12+/t25-/m0/s1
InChIKey
FDKNOAJBOXJREX-SDQWYYNMSA-N
Compound name
phenyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-(1H-indol-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.1736 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.18088 204.1
[M+Na]+ 451.16282 207.5
[M-H]- 427.16632 212.6
[M+NH4]+ 446.20742 213.4
[M+K]+ 467.13676 202.9
[M+H-H2O]+ 411.17086 194.8
[M+HCOO]- 473.17180 223.9
[M+CH3COO]- 487.18745 224.6
[M+Na-2H]- 449.14827 203.3
[M]+ 428.17305 206.9
[M]- 428.17415 206.9
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.