CID 6478264

Chembl420813

Structural Information

Molecular Formula
C28H34N4O7
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C28H34N4O7/c1-2-38-26(35)16-14-22(13-15-24(29)33)31-27(36)23(17-20-9-5-3-6-10-20)32-25(34)18-30-28(37)39-19-21-11-7-4-8-12-21/h3-12,14,16,22-23H,2,13,15,17-19H2,1H3,(H2,29,33)(H,30,37)(H,31,36)(H,32,34)/b16-14+/t22-,23-/m0/s1
InChIKey
KGZUJZFWGCAUOQ-KAKJUPGFSA-N
Compound name
ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]hept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

538.24274 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.25002 230.2
[M+Na]+ 561.23196 225.9
[M-H]- 537.23546 233.6
[M+NH4]+ 556.27656 231.8
[M+K]+ 577.20590 225.4
[M+H-H2O]+ 521.24000 218.7
[M+HCOO]- 583.24094 248.7
[M+CH3COO]- 597.25659 256.3
[M+Na-2H]- 559.21741 224.9
[M]+ 538.24219 230.9
[M]- 538.24329 230.9
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.