CID 6478265

Chembl318223

Structural Information

Molecular Formula
C29H36N4O7
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C29H36N4O7/c1-3-39-26(35)17-15-23(14-16-25(30)34)32-28(37)24(18-21-10-6-4-7-11-21)33-27(36)20(2)31-29(38)40-19-22-12-8-5-9-13-22/h4-13,15,17,20,23-24H,3,14,16,18-19H2,1-2H3,(H2,30,34)(H,31,38)(H,32,37)(H,33,36)/b17-15+/t20-,23-,24-/m0/s1
InChIKey
SHBRJGVORJVCNM-XGMLZSMASA-N
Compound name
ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

552.2584 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.26568 234.9
[M+Na]+ 575.24762 229.9
[M-H]- 551.25112 238.1
[M+NH4]+ 570.29222 235.9
[M+K]+ 591.22156 230.0
[M+H-H2O]+ 535.25566 223.5
[M+HCOO]- 597.25660 252.1
[M+CH3COO]- 611.27225 260.0
[M+Na-2H]- 573.23307 227.9
[M]+ 552.25785 235.4
[M]- 552.25895 235.4
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.