CID 6448996

N-((4e)-5-(2-furanyl)-3-oxo-4-pentenyl)-l-tryptophan methyl ester

Structural Information

Molecular Formula
C21H22N2O4
SMILES
COC(=O)[C@H](CC1=CNC2=CC=CC=C21)NCCC(=O)/C=C/C3=CC=CO3
InChI
InChI=1S/C21H22N2O4/c1-26-21(25)20(13-15-14-23-19-7-3-2-6-18(15)19)22-11-10-16(24)8-9-17-5-4-12-27-17/h2-9,12,14,20,22-23H,10-11,13H2,1H3/b9-8+/t20-/m0/s1
InChIKey
JPSPCEOQBVPJFV-IBDYFIJFSA-N
Compound name
methyl (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

366.15796 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.16524 189.4
[M+Na]+ 389.14718 194.1
[M-H]- 365.15068 195.0
[M+NH4]+ 384.19178 202.0
[M+K]+ 405.12112 190.6
[M+H-H2O]+ 349.15522 181.4
[M+HCOO]- 411.15616 209.8
[M+CH3COO]- 425.17181 213.8
[M+Na-2H]- 387.13263 189.1
[M]+ 366.15741 193.2
[M]- 366.15851 193.2
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.