CID 5480855

Chembl71334

Structural Information

Molecular Formula
C36H49N7O6
SMILES
CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)C2=NC3=CC=CC=C3N=C2)O)C(C)(C)C
InChI
InChI=1S/C36H49N7O6/c1-6-23(7-2)40-32(46)18-24(36(3,4)5)33(47)39-21-30(44)27(17-22-13-9-8-10-14-22)42-34(48)28(19-31(37)45)43-35(49)29-20-38-25-15-11-12-16-26(25)41-29/h8-16,20,23-24,27-28,30,44H,6-7,17-19,21H2,1-5H3,(H2,37,45)(H,39,47)(H,40,46)(H,42,48)(H,43,49)/t24-,27-,28-,30+/m0/s1
InChIKey
KEYGVCKWMFAJLI-CGQUYWBPSA-N
Compound name
(2R)-N-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoxaline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-tert-butyl-N'-pentan-3-ylbutanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

675.37445 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.38173 255.8
[M+Na]+ 698.36367 247.7
[M-H]- 674.36717 256.1
[M+NH4]+ 693.40827 249.5
[M+K]+ 714.33761 249.3
[M+H-H2O]+ 658.37171 245.1
[M+HCOO]- 720.37265 263.8
[M+CH3COO]- 734.38830 288.2
[M+Na-2H]- 696.34912 277.5
[M]+ 675.37390 289.2
[M]- 675.37500 289.2
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.