CID 477357

(4as,8as)-2-[3-[(5r)-5-benzyl-3-[2-(benzylamino)ethyl]-2-oxo-pyrrolidin-1-yl]-2-hydroxy-propyl]-n-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinoline-3-carboxamide

Structural Information

Molecular Formula
C37H54N4O3
SMILES
CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1CC(CN3[C@H](CC(C3=O)CCNCC4=CC=CC=C4)CC5=CC=CC=C5)O
InChI
InChI=1S/C37H54N4O3/c1-37(2,3)39-35(43)34-22-29-16-10-11-17-31(29)24-40(34)25-33(42)26-41-32(20-27-12-6-4-7-13-27)21-30(36(41)44)18-19-38-23-28-14-8-5-9-15-28/h4-9,12-15,29-34,38,42H,10-11,16-26H2,1-3H3,(H,39,43)/t29-,30?,31+,32-,33?,34?/m0/s1
InChIKey
JCXPZIQPVHQJLO-UHMKGZRPSA-N
Compound name
(4aS,8aS)-2-[3-[(5R)-5-benzyl-3-[2-(benzylamino)ethyl]-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.4196 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.42688 249.0
[M+Na]+ 625.40882 243.6
[M-H]- 601.41232 254.4
[M+NH4]+ 620.45342 248.6
[M+K]+ 641.38276 237.2
[M+H-H2O]+ 585.41686 236.5
[M+HCOO]- 647.41780 253.3
[M+CH3COO]- 661.43345 266.5
[M+Na-2H]- 623.39427 240.9
[M]+ 602.41905 240.8
[M]- 602.42015 240.8
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.