CID 5271081

Ethyl (e,4s)-7-amino-7-oxo-4-[[(e)-3-(2-quinolyl)prop-2-enoyl]amino]hept-2-enoate

Structural Information

Molecular Formula
C21H23N3O4
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)/C=C/C1=NC2=CC=CC=C2C=C1
InChI
InChI=1S/C21H23N3O4/c1-2-28-21(27)14-11-17(9-12-19(22)25)24-20(26)13-10-16-8-7-15-5-3-4-6-18(15)23-16/h3-8,10-11,13-14,17H,2,9,12H2,1H3,(H2,22,25)(H,24,26)/b13-10+,14-11+/t17-/m0/s1
InChIKey
ISEDILGHAMOPPC-ZEZSUXETSA-N
Compound name
ethyl (E,4S)-7-amino-7-oxo-4-[[(E)-3-quinolin-2-ylprop-2-enoyl]amino]hept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.16885 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.17613 192.5
[M+Na]+ 404.15807 195.3
[M-H]- 380.16157 193.7
[M+NH4]+ 399.20267 202.3
[M+K]+ 420.13201 191.1
[M+H-H2O]+ 364.16611 183.2
[M+HCOO]- 426.16705 210.8
[M+CH3COO]- 440.18270 223.4
[M+Na-2H]- 402.14352 192.4
[M]+ 381.16830 193.2
[M]- 381.16940 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.