CID 477356

(4as,8as)-2-(3-{(r)-5-benzyl-3-[2-(tert-butoxymethyl-amino)-ethyl]-2-oxo-pyrrolidin-1-yl}-2-hydroxy-propyl)-decahydro-isoquinoline-3-carboxylic acid tert-butylamide

Structural Information

Molecular Formula
C35H58N4O4
SMILES
CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1CC(CN3[C@H](CC(C3=O)CCNCOC(C)(C)C)CC4=CC=CC=C4)O
InChI
InChI=1S/C35H58N4O4/c1-34(2,3)37-32(41)31-20-26-14-10-11-15-28(26)21-38(31)22-30(40)23-39-29(18-25-12-8-7-9-13-25)19-27(33(39)42)16-17-36-24-43-35(4,5)6/h7-9,12-13,26-31,36,40H,10-11,14-24H2,1-6H3,(H,37,41)/t26-,27?,28+,29-,30?,31?/m0/s1
InChIKey
RPKIMILOMVWVFA-DMVBOPDRSA-N
Compound name
(4aS,8aS)-2-[3-[(5R)-5-benzyl-3-[2-[(2-methylpropan-2-yl)oxymethylamino]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

598.4458 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.45308 250.4
[M+Na]+ 621.43502 245.1
[M-H]- 597.43852 253.0
[M+NH4]+ 616.47962 251.2
[M+K]+ 637.40896 241.1
[M+H-H2O]+ 581.44306 240.4
[M+HCOO]- 643.44400 252.9
[M+CH3COO]- 657.45965 266.9
[M+Na-2H]- 619.42047 243.2
[M]+ 598.44525 245.3
[M]- 598.44635 245.3
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.