CID 468985

Chembl132945

Structural Information

Molecular Formula
C36H49N5O7
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)OCC4=CC=CC=C4)O
InChI
InChI=1S/C36H49N5O7/c1-36(2,3)40-33(45)29-19-25-16-10-11-17-26(25)21-41(29)34(46)31(43)27(18-23-12-6-4-7-13-23)38-32(44)28(20-30(37)42)39-35(47)48-22-24-14-8-5-9-15-24/h4-9,12-15,25-29,31,43H,10-11,16-22H2,1-3H3,(H2,37,42)(H,38,44)(H,39,47)(H,40,45)/t25-,26+,27-,28-,29-,31-/m0/s1
InChIKey
CGAYPCFRXYLKOE-SXINAPMGSA-N
Compound name
benzyl N-[(2S)-1-[[(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]amino]-4-amino-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

663.3632 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.37048 246.3
[M+Na]+ 686.35242 236.5
[M-H]- 662.35592 248.8
[M+NH4]+ 681.39702 241.2
[M+K]+ 702.32636 237.9
[M+H-H2O]+ 646.36046 235.9
[M+HCOO]- 708.36140 250.5
[M+CH3COO]- 722.37705 281.1
[M+Na-2H]- 684.33787 240.3
[M]+ 663.36265 238.9
[M]- 663.36375 238.9
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.