CID 154700013

Ns00117728

Structural Information

Molecular Formula
C38H50N6O6
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CC(CC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O)O
InChI
InChI=1S/C38H50N6O6/c1-38(2,3)43-37(50)32-19-26-18-27(45)15-13-25(26)21-44(32)22-33(46)30(17-23-9-5-4-6-10-23)41-36(49)31(20-34(39)47)42-35(48)29-16-14-24-11-7-8-12-28(24)40-29/h4-12,14,16,25-27,30-33,45-46H,13,15,17-22H2,1-3H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,50)/t25-,26+,27?,30+,31+,32+,33-/m1/s1
InChIKey
VEVTYHWFAKZKCL-VICGCSEUSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(3S,4aR,8aS)-3-(tert-butylcarbamoyl)-6-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

686.3792 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.386476 248.6
[M+Na]+ 709.368418 240.0
[M-H]- 685.371924 249.7
[M+NH4]+ 704.413023 241.8
[M+K]+ 725.342358 239.6
[M+H-H2O]+ 669.376460 237.7
[M+HCOO]- 731.377401 249.3
[M+CH3COO]- 745.393051 286.9
[M+Na-2H]- 707.353866 274.7
[M]+ 686.37865142 240.3
[M]- 686.37974858 240.3
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.