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 252.0
[M+Na]+ 709.36842 253.8
[M+NH4]+ 704.41302 251.7
[M+K]+ 725.34236 256.6
[M-H]- 685.37192 254.0
[M+Na-2H]- 707.35387 272.9
[M]+ 686.37865 251.7
[M]- 686.37975 251.7
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.