CID 506890

(2s)-n-[(1s,2r)-3-[(3s,4as,8as)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinolin-2-yl]-1-benzyl-2-hydroxy-propyl]-2-benzamido-butanediamide

Structural Information

Molecular Formula
C35H49N5O5
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=CC=CC=C4)O
InChI
InChI=1S/C35H49N5O5/c1-35(2,3)39-34(45)29-19-25-16-10-11-17-26(25)21-40(29)22-30(41)27(18-23-12-6-4-7-13-23)37-33(44)28(20-31(36)42)38-32(43)24-14-8-5-9-15-24/h4-9,12-15,25-30,41H,10-11,16-22H2,1-3H3,(H2,36,42)(H,37,44)(H,38,43)(H,39,45)/t25-,26+,27-,28-,29-,30+/m0/s1
InChIKey
WFOSOFHTZHIUNJ-FSIJYMTBSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-benzamidobutanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

619.37335 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.38063 240.7
[M+Na]+ 642.36257 231.8
[M-H]- 618.36607 243.2
[M+NH4]+ 637.40717 237.6
[M+K]+ 658.33651 230.9
[M+H-H2O]+ 602.37061 230.1
[M+HCOO]- 664.37155 245.6
[M+CH3COO]- 678.38720 274.7
[M+Na-2H]- 640.34802 234.9
[M]+ 619.37280 231.5
[M]- 619.37390 231.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.