CID 469357

Chembl367466

Structural Information

Molecular Formula
C34H38N6O6
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1OC[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4N=C3)O
InChI
InChI=1S/C34H38N6O6/c1-34(2,3)40-31(43)22-13-7-10-16-29(22)46-20-28(41)25(17-21-11-5-4-6-12-21)38-32(44)26(18-30(35)42)39-33(45)27-19-36-23-14-8-9-15-24(23)37-27/h4-16,19,25-26,28,41H,17-18,20H2,1-3H3,(H2,35,42)(H,38,44)(H,39,45)(H,40,43)/t25-,26-,28-/m0/s1
InChIKey
WHQLLDSDQMOGSP-NSVAZKTRSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenoxy]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoxaline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

626.2853 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.29258 241.5
[M+Na]+ 649.27452 237.0
[M-H]- 625.27802 245.6
[M+NH4]+ 644.31912 236.9
[M+K]+ 665.24846 236.3
[M+H-H2O]+ 609.28256 229.3
[M+HCOO]- 671.28350 252.4
[M+CH3COO]- 685.29915 274.1
[M+Na-2H]- 647.25997 241.5
[M]+ 626.28475 240.3
[M]- 626.28585 240.3
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.