CID 503083

2-quinolinecarboxamide, n-[(1s)-1-[[[(1s,2r)-3-[[2-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]sulfonyl]-2-hydroxy-1-(phenylmethyl)propyl]amino]carbonyl]-3-(methylsulfonyl)propyl]-

Structural Information

Molecular Formula
C36H42N4O8S2
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1S(=O)(=O)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCS(=O)(=O)C)NC(=O)C3=NC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C36H42N4O8S2/c1-36(2,3)40-33(42)26-15-9-11-17-32(26)50(47,48)23-31(41)30(22-24-12-6-5-7-13-24)39-35(44)29(20-21-49(4,45)46)38-34(43)28-19-18-25-14-8-10-16-27(25)37-28/h5-19,29-31,41H,20-23H2,1-4H3,(H,38,43)(H,39,44)(H,40,42)/t29-,30-,31-/m0/s1
InChIKey
GZIPSAOPAVAUPZ-CHQNGUEUSA-N
Compound name
N-[(2S)-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]sulfonyl-3-hydroxy-1-phenylbutan-2-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

722.2444 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.25168 255.4
[M+Na]+ 745.23362 250.0
[M-H]- 721.23712 258.4
[M+NH4]+ 740.27822 249.1
[M+K]+ 761.20756 248.1
[M+H-H2O]+ 705.24166 245.6
[M+HCOO]- 767.24260 255.3
[M+CH3COO]- 781.25825 279.7
[M+Na-2H]- 743.21907 261.4
[M]+ 722.24385 258.8
[M]- 722.24495 258.8
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.