CID 6478172

Chembl319826

Structural Information

Molecular Formula
C34H45N5O6
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)N2CCCC2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C34H45N5O6/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/h3-8,11-14,16,18,24,27-29H,9-10,15,17,19-23H2,1-2H3,(H2,35,40)(H,36,42)(H,37,43)(H,38,44)/b18-16+/t27-,28-,29-/m0/s1
InChIKey
LQFONWFDUFBGQT-JTZWRHFGSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1,7-dioxo-1-pyrrolidin-1-ylhept-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

1
References

0
Patents

619.337 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.34428 249.3
[M+Na]+ 642.32622 240.5
[M-H]- 618.32972 253.7
[M+NH4]+ 637.37082 247.4
[M+K]+ 658.30016 240.2
[M+H-H2O]+ 602.33426 237.7
[M+HCOO]- 664.33520 261.7
[M+CH3COO]- 678.35085 271.9
[M+Na-2H]- 640.31167 238.9
[M]+ 619.33645 245.7
[M]- 619.33755 245.7
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.