CID 6478174

Chembl4081553

Structural Information

Molecular Formula
C34H43N5O6
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)/C=C/C(=O)N2CC=CC2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C34H43N5O6/c1-24(2)21-28(38-34(44)45-23-26-13-7-4-8-14-26)33(43)37-29(22-25-11-5-3-6-12-25)32(42)36-27(15-17-30(35)40)16-18-31(41)39-19-9-10-20-39/h3-14,16,18,24,27-29H,15,17,19-23H2,1-2H3,(H2,35,40)(H,36,42)(H,37,43)(H,38,44)/b18-16+/t27-,28-,29-/m0/s1
InChIKey
GSONUPFKGNXKPV-JTZWRHFGSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(2,5-dihydropyrrol-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

617.32135 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.32863 249.4
[M+Na]+ 640.31057 241.5
[M-H]- 616.31407 254.3
[M+NH4]+ 635.35517 247.6
[M+K]+ 656.28451 241.0
[M+H-H2O]+ 600.31861 237.6
[M+HCOO]- 662.31955 263.2
[M+CH3COO]- 676.33520 271.4
[M+Na-2H]- 638.29602 239.7
[M]+ 617.32080 247.1
[M]- 617.32190 247.1
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.