CID 6478316

Chembl1179694

Structural Information

Molecular Formula
C35H47N5O8
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCN2CCOCC2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C35H47N5O8/c1-2-47-32(42)18-16-28(15-17-31(36)41)37-34(44)30(24-26-10-5-3-6-11-26)38-33(43)29(14-9-19-40-20-22-46-23-21-40)39-35(45)48-25-27-12-7-4-8-13-27/h3-8,10-13,16,18,28-30H,2,9,14-15,17,19-25H2,1H3,(H2,36,41)(H,37,44)(H,38,43)(H,39,45)/b18-16+/t28-,29-,30-/m0/s1
InChIKey
HLHDNMIZGUGUSD-OVOIGTFDSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-5-morpholin-4-yl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

665.34247 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.34975 257.4
[M+Na]+ 688.33169 247.5
[M-H]- 664.33519 261.1
[M+NH4]+ 683.37629 250.1
[M+K]+ 704.30563 248.8
[M+H-H2O]+ 648.33973 244.0
[M+HCOO]- 710.34067 267.6
[M+CH3COO]- 724.35632 279.8
[M+Na-2H]- 686.31714 250.0
[M]+ 665.34192 255.7
[M]- 665.34302 255.7
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.