CID 5279528

Chembl577017

Structural Information

Molecular Formula
C35H46N6O5S
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](C3=CC=CS3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C35H46N6O5S/c1-35(2,3)40-34(46)27-17-22-10-4-5-11-23(22)19-41(27)20-28(42)31(29-13-8-16-47-29)39-33(45)26(18-30(36)43)38-32(44)25-15-14-21-9-6-7-12-24(21)37-25/h6-9,12-16,22-23,26-28,31,42H,4-5,10-11,17-20H2,1-3H3,(H2,36,43)(H,38,44)(H,39,45)(H,40,46)/t22-,23+,26-,27-,28+,31+/m0/s1
InChIKey
OOUIBTAUUWLUGP-RBLSKBOASA-N
Compound name
(2S)-N-[(1R,2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxy-1-thiophen-2-ylpropyl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

662.325 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.33228 241.0
[M+Na]+ 685.31422 234.0
[M-H]- 661.31772 244.1
[M+NH4]+ 680.35882 238.5
[M+K]+ 701.28816 232.7
[M+H-H2O]+ 645.32226 232.6
[M+HCOO]- 707.32320 241.8
[M+CH3COO]- 721.33885 278.5
[M+Na-2H]- 683.29967 238.6
[M]+ 662.32445 236.8
[M]- 662.32555 236.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.