CID 6476828

Chembl290485

Structural Information

Molecular Formula
C24H28N4O7
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)CN1C=CC=C(C1=O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C24H28N4O7/c1-2-34-22(31)13-11-18(10-12-20(25)29)26-21(30)15-28-14-6-9-19(23(28)32)27-24(33)35-16-17-7-4-3-5-8-17/h3-9,11,13-14,18H,2,10,12,15-16H2,1H3,(H2,25,29)(H,26,30)(H,27,33)/b13-11+/t18-/m0/s1
InChIKey
JUPCOYVTXNJINS-YLZCUGDYSA-N
Compound name
ethyl (E,4S)-7-amino-7-oxo-4-[[2-[2-oxo-3-(phenylmethoxycarbonylamino)pyridin-1-yl]acetyl]amino]hept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

484.1958 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.20308 213.8
[M+Na]+ 507.18502 214.3
[M-H]- 483.18852 217.4
[M+NH4]+ 502.22962 217.4
[M+K]+ 523.15896 212.6
[M+H-H2O]+ 467.19306 202.5
[M+HCOO]- 529.19400 233.4
[M+CH3COO]- 543.20965 243.7
[M+Na-2H]- 505.17047 210.9
[M]+ 484.19525 216.5
[M]- 484.19635 216.5
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.