CID 468988

Chembl3085513

Structural Information

Molecular Formula
C38H48N6O6
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C38H48N6O6/c1-38(2,3)43-36(49)31-20-25-14-7-8-15-26(25)22-44(31)37(50)33(46)29(19-23-11-5-4-6-12-23)41-35(48)30(21-32(39)45)42-34(47)28-18-17-24-13-9-10-16-27(24)40-28/h4-6,9-13,16-18,25-26,29-31,33,46H,7-8,14-15,19-22H2,1-3H3,(H2,39,45)(H,41,48)(H,42,47)(H,43,49)/t25-,26+,29-,30-,31-,33-/m0/s1
InChIKey
NTMCWLVMKCDTHZ-UCTOGJPGSA-N
Compound name
(2S)-N-[(2S,3S)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

684.3635 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.37078 246.5
[M+Na]+ 707.35272 237.5
[M-H]- 683.35622 248.6
[M+NH4]+ 702.39732 240.0
[M+K]+ 723.32666 237.7
[M+H-H2O]+ 667.36076 235.6
[M+HCOO]- 729.36170 247.9
[M+CH3COO]- 743.37735 286.8
[M+Na-2H]- 705.33817 274.3
[M]+ 684.36295 238.2
[M]- 684.36405 238.2
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.