CID 503056

(2s)-n-[(1s,2r)-1-benzyl-2-hydroxy-3-[(1r,2s)-2-(phenylcarbamoyl)cyclopentyl]sulfanyl-propyl]-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C36H39N5O5S
SMILES
C1C[C@H]([C@@H](C1)SC[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O)C(=O)NC5=CC=CC=C5
InChI
InChI=1S/C36H39N5O5S/c37-33(43)21-30(41-35(45)28-19-18-24-12-7-8-16-27(24)39-28)36(46)40-29(20-23-10-3-1-4-11-23)31(42)22-47-32-17-9-15-26(32)34(44)38-25-13-5-2-6-14-25/h1-8,10-14,16,18-19,26,29-32,42H,9,15,17,20-22H2,(H2,37,43)(H,38,44)(H,40,46)(H,41,45)/t26-,29+,30+,31+,32-/m1/s1
InChIKey
YLQPKRKPTGRZCW-CDPVQLQCSA-N
Compound name
(2S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(1R,2S)-2-(phenylcarbamoyl)cyclopentyl]sulfanylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

653.2672 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.27448 242.6
[M+Na]+ 676.25642 236.1
[M-H]- 652.25992 249.5
[M+NH4]+ 671.30102 240.0
[M+K]+ 692.23036 233.2
[M+H-H2O]+ 636.26446 232.1
[M+HCOO]- 698.26540 250.1
[M+CH3COO]- 712.28105 274.6
[M+Na-2H]- 674.24187 238.7
[M]+ 653.26665 239.3
[M]- 653.26775 239.3
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.