CID 6477661

Chembl44351

Structural Information

Molecular Formula
C28H34N4O7
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)N2C=CC=C(C2=O)NC(=O)C3CCCO3
InChI
InChI=1S/C28H34N4O7/c1-2-38-25(34)15-13-20(12-14-24(29)33)30-26(35)22(18-19-8-4-3-5-9-19)32-16-6-10-21(28(32)37)31-27(36)23-11-7-17-39-23/h3-6,8-10,13,15-16,20,22-23H,2,7,11-12,14,17-18H2,1H3,(H2,29,33)(H,30,35)(H,31,36)/b15-13+/t20-,22-,23?/m0/s1
InChIKey
WNCWKHYHMDXWHX-DKMKOVTGSA-N
Compound name
ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-2-[2-oxo-3-(oxolane-2-carbonylamino)pyridin-1-yl]-3-phenylpropanoyl]amino]hept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

538.24274 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.25002 229.5
[M+Na]+ 561.23196 226.8
[M-H]- 537.23546 236.3
[M+NH4]+ 556.27656 230.6
[M+K]+ 577.20590 226.1
[M+H-H2O]+ 521.24000 218.4
[M+HCOO]- 583.24094 245.0
[M+CH3COO]- 597.25659 254.1
[M+Na-2H]- 559.21741 222.9
[M]+ 538.24219 229.2
[M]- 538.24329 229.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.