CID 503064

(2s)-n-[(1s,2r)-3-(1h-benzimidazol-2-ylsulfanyl)-1-benzyl-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C31H30N6O4S
SMILES
C1=CC=C(C=C1)C[C@@H]([C@H](CSC2=NC3=CC=CC=C3N2)O)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4
InChI
InChI=1S/C31H30N6O4S/c32-28(39)17-26(35-29(40)24-15-14-20-10-4-5-11-21(20)33-24)30(41)34-25(16-19-8-2-1-3-9-19)27(38)18-42-31-36-22-12-6-7-13-23(22)37-31/h1-15,25-27,38H,16-18H2,(H2,32,39)(H,34,41)(H,35,40)(H,36,37)/t25-,26-,27-/m0/s1
InChIKey
AYCJVHRKSLBAFP-QKDODKLFSA-N
Compound name
(2S)-N-[(2S,3R)-4-(1H-benzimidazol-2-ylsulfanyl)-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

582.2049 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.21218 224.0
[M+Na]+ 605.19412 223.5
[M-H]- 581.19762 227.6
[M+NH4]+ 600.23872 223.4
[M+K]+ 621.16806 218.2
[M+H-H2O]+ 565.20216 214.2
[M+HCOO]- 627.20310 231.7
[M+CH3COO]- 641.21875 226.7
[M+Na-2H]- 603.17957 225.5
[M]+ 582.20435 224.4
[M]- 582.20545 224.4
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.