CID 489803

Chembl433704

Structural Information

Molecular Formula
C38H50N6O5S
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CSC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C38H50N6O5S/c1-38(2,3)43-37(49)32-19-25-12-7-8-13-26(25)21-44(32)22-33(45)31(23-50-27-14-5-4-6-15-27)42-36(48)30(20-34(39)46)41-35(47)29-18-17-24-11-9-10-16-28(24)40-29/h4-6,9-11,14-18,25-26,30-33,45H,7-8,12-13,19-23H2,1-3H3,(H2,39,46)(H,41,47)(H,42,48)(H,43,49)/t25-,26+,30-,31-,32-,33+/m0/s1
InChIKey
VFMKUYMXRFUTPT-PXRFWVEESA-N
Compound name
(2S)-N-[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

702.3563 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.36358 247.3
[M+Na]+ 725.34552 238.1
[M-H]- 701.34902 248.3
[M+NH4]+ 720.39012 240.8
[M+K]+ 741.31946 236.3
[M+H-H2O]+ 685.35356 237.1
[M+HCOO]- 747.35450 244.8
[M+CH3COO]- 761.37015 287.3
[M+Na-2H]- 723.33097 245.8
[M]+ 702.35575 241.4
[M]- 702.35685 241.4
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.