CID 477355

Benzyl-(2-{(r)-5-benzyl-1-[3-((4as,8as)-3-tert-butylcarbamoyl-octahydro-isoquinolin-2-yl)-2-hydroxy-propyl]-2-oxo-pyrrolidin-3-yl}-ethyl)-carbamic acid dimethyl-ethyl ester

Structural Information

Molecular Formula
C42H62N4O5
SMILES
CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1CC(CN3[C@H](CC(C3=O)CCN(CC4=CC=CC=C4)C(=O)OC(C)(C)C)CC5=CC=CC=C5)O
InChI
InChI=1S/C42H62N4O5/c1-41(2,3)43-38(48)37-25-32-19-13-14-20-34(32)27-45(37)28-36(47)29-46-35(23-30-15-9-7-10-16-30)24-33(39(46)49)21-22-44(40(50)51-42(4,5)6)26-31-17-11-8-12-18-31/h7-12,15-18,32-37,47H,13-14,19-29H2,1-6H3,(H,43,48)/t32-,33?,34+,35-,36?,37?/m0/s1
InChIKey
LLTRALIQRGHTAV-FGDZMTMCSA-N
Compound name
tert-butyl N-[2-[(5R)-1-[3-[(4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-5-benzyl-2-oxopyrrolidin-3-yl]ethyl]-N-benzylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

702.47205 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.47933 268.9
[M+Na]+ 725.46127 261.1
[M-H]- 701.46477 275.0
[M+NH4]+ 720.50587 264.8
[M+K]+ 741.43521 258.5
[M+H-H2O]+ 685.46931 257.2
[M+HCOO]- 747.47025 269.9
[M+CH3COO]- 761.48590 286.3
[M+Na-2H]- 723.44672 260.0
[M]+ 702.47150 264.4
[M]- 702.47260 264.4
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.