CID 154700110

Ns00117819

Structural Information

Molecular Formula
C38H50N6O6
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCC(C[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)32-19-25-13-15-27(45)18-26(25)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+/m0/s1
InChIKey
YHJGQHOJUFVUIN-XFHLUWSMSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-7-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
1
Annotation Hits

0
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]+ 687.38648 248.6
[M+Na]+ 709.36842 240.0
[M-H]- 685.37192 249.7
[M+NH4]+ 704.41302 241.8
[M+K]+ 725.34236 239.6
[M+H-H2O]+ 669.37646 237.7
[M+HCOO]- 731.37740 249.3
[M+CH3COO]- 745.39305 286.9
[M+Na-2H]- 707.35387 274.7
[M]+ 686.37865 240.3
[M]- 686.37975 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.