CID 455492

Chembl351265

Structural Information

Molecular Formula
C35H39N5O6S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1S(=O)C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C35H39N5O6S/c1-35(2,3)40-32(43)24-14-8-10-16-30(24)47(46)21-29(41)27(19-22-11-5-4-6-12-22)38-34(45)28(20-31(36)42)39-33(44)26-18-17-23-13-7-9-15-25(23)37-26/h4-18,27-29,41H,19-21H2,1-3H3,(H2,36,42)(H,38,45)(H,39,44)(H,40,43)/t27-,28-,29+,47?/m0/s1
InChIKey
OSCUPLHSJJMKQI-NQKMHXLNSA-N
Compound name
(2S)-N-[(2S,3S)-4-[2-(tert-butylcarbamoyl)phenyl]sulfinyl-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

657.2621 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.26938 247.0
[M+Na]+ 680.25132 241.5
[M-H]- 656.25482 251.0
[M+NH4]+ 675.29592 242.7
[M+K]+ 696.22526 240.2
[M+H-H2O]+ 640.25936 236.3
[M+HCOO]- 702.26030 253.1
[M+CH3COO]- 716.27595 277.6
[M+Na-2H]- 678.23677 245.7
[M]+ 657.26155 246.8
[M]- 657.26265 246.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.