CID 464206

R-87366

Structural Information

Molecular Formula
C32H39N7O6
SMILES
CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[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/C32H39N7O6/c1-32(2,3)38-30(44)25-14-9-15-39(25)31(45)27(41)22(16-19-10-5-4-6-11-19)36-28(42)23(17-26(33)40)37-29(43)24-18-34-20-12-7-8-13-21(20)35-24/h4-8,10-13,18,22-23,25,27,41H,9,14-17H2,1-3H3,(H2,33,40)(H,36,42)(H,37,43)(H,38,44)/t22-,23-,25-,27-/m0/s1
InChIKey
UYZMZENNYRSFDS-QNWDWTFCSA-N
Compound name
(2S)-N-[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(quinoxaline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

11
Patents

617.2962 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.30348 235.3
[M+Na]+ 640.28542 229.7
[M-H]- 616.28892 238.9
[M+NH4]+ 635.33002 231.8
[M+K]+ 656.25936 229.9
[M+H-H2O]+ 600.29346 225.1
[M+HCOO]- 662.29440 243.4
[M+CH3COO]- 676.31005 271.4
[M+Na-2H]- 638.27087 232.1
[M]+ 617.29565 231.3
[M]- 617.29675 231.3
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

patents stripe