CID 455650

(2r)-n-[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-propyl]-2-(methanesulfonamido)-n'-(2-quinolylmethyl)butanediamide

Structural Information

Molecular Formula
C36H43N5O6S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC(=O)NCC3=NC4=CC=CC=C4C=C3)NS(=O)(=O)C)O
InChI
InChI=1S/C36H43N5O6S/c1-36(2,3)40-34(44)28-16-10-8-15-26(28)21-32(42)30(20-24-12-6-5-7-13-24)39-35(45)31(41-48(4,46)47)22-33(43)37-23-27-19-18-25-14-9-11-17-29(25)38-27/h5-19,30-32,41-42H,20-23H2,1-4H3,(H,37,43)(H,39,45)(H,40,44)/t30-,31+,32+/m0/s1
InChIKey
DCQUVLOVMMTUEM-DCMFLLSESA-N
Compound name
(2R)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-2-(methanesulfonamido)-N'-(quinolin-2-ylmethyl)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

673.2934 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.30068 250.8
[M+Na]+ 696.28262 245.7
[M-H]- 672.28612 255.2
[M+NH4]+ 691.32722 246.4
[M+K]+ 712.25656 243.7
[M+H-H2O]+ 656.29066 239.8
[M+HCOO]- 718.29160 257.6
[M+CH3COO]- 732.30725 279.2
[M+Na-2H]- 694.26807 253.3
[M]+ 673.29285 252.1
[M]- 673.29395 252.1
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.