CID 503085

(2s)-n-[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)pentanediamide

Structural Information

Molecular Formula
C36H41N5O5S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1SC[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C36H41N5O5S/c1-36(2,3)41-33(44)25-14-8-10-16-31(25)47-22-30(42)29(21-23-11-5-4-6-12-23)40-35(46)28(19-20-32(37)43)39-34(45)27-18-17-24-13-7-9-15-26(24)38-27/h4-18,28-30,42H,19-22H2,1-3H3,(H2,37,43)(H,39,45)(H,40,46)(H,41,44)/t28-,29-,30-/m0/s1
InChIKey
TXWLFMHPMULKFB-DTXPUJKBSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

655.28284 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.29012 249.5
[M+Na]+ 678.27206 244.1
[M-H]- 654.27556 253.3
[M+NH4]+ 673.31666 245.6
[M+K]+ 694.24600 241.3
[M+H-H2O]+ 638.28010 238.4
[M+HCOO]- 700.28104 255.9
[M+CH3COO]- 714.29669 277.6
[M+Na-2H]- 676.25751 248.1
[M]+ 655.28229 249.4
[M]- 655.28339 249.4
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.