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]+ 666.349746 257.4
[M+Na]+ 688.331688 247.5
[M-H]- 664.335194 261.1
[M+NH4]+ 683.376293 250.1
[M+K]+ 704.305628 248.8
[M+H-H2O]+ 648.339730 244.0
[M+HCOO]- 710.340671 267.6
[M+CH3COO]- 724.356321 279.8
[M+Na-2H]- 686.317136 250.0
[M]+ 665.34192142 255.7
[M]- 665.34301858 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.