CID 469362

Chembl369368

Structural Information

Molecular Formula
C34H38N6O7
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=C4NC3=O)O
InChI
InChI=1S/C34H38N6O7/c1-34(2,3)40-30(43)21-13-7-10-16-27(21)47-19-26(41)24(17-20-11-5-4-6-12-20)38-31(44)25(18-28(35)42)39-33(46)29-32(45)37-23-15-9-8-14-22(23)36-29/h4-16,24-26,41H,17-19H2,1-3H3,(H2,35,42)(H,37,45)(H,38,44)(H,39,46)(H,40,43)/t24-,25-,26-/m0/s1
InChIKey
DIMMHRZYVCDMMW-GSDHBNRESA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenoxy]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3-oxo-4H-quinoxaline-2-carbonyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

642.2802 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.28748 243.2
[M+Na]+ 665.26942 239.0
[M-H]- 641.27292 246.5
[M+NH4]+ 660.31402 237.5
[M+K]+ 681.24336 238.5
[M+H-H2O]+ 625.27746 231.6
[M+HCOO]- 687.27840 253.0
[M+CH3COO]- 701.29405 275.8
[M+Na-2H]- 663.25487 262.7
[M]+ 642.27965 241.4
[M]- 642.28075 241.4
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.