CID 477359

(4as,8as)-2-[3-[(5r)-5-benzyl-3-(3-ethoxy-2-oxo-propyl)-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
C33H51N3O5
SMILES
CCOCC(=O)CC1C[C@@H](N(C1=O)CC(CN2C[C@H]3CCCC[C@H]3CC2C(=O)NC(C)(C)C)O)CC4=CC=CC=C4
InChI
InChI=1S/C33H51N3O5/c1-5-41-22-28(37)17-26-16-27(15-23-11-7-6-8-12-23)36(32(26)40)21-29(38)20-35-19-25-14-10-9-13-24(25)18-30(35)31(39)34-33(2,3)4/h6-8,11-12,24-27,29-30,38H,5,9-10,13-22H2,1-4H3,(H,34,39)/t24-,25+,26?,27-,29?,30?/m0/s1
InChIKey
IAFLYKJHOSMQQB-QETGXMBHSA-N
Compound name
(4aS,8aS)-2-[3-[(5R)-5-benzyl-3-(3-ethoxy-2-oxopropyl)-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

569.3829 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.39018 242.4
[M+Na]+ 592.37212 238.2
[M-H]- 568.37562 245.2
[M+NH4]+ 587.41672 244.1
[M+K]+ 608.34606 234.2
[M+H-H2O]+ 552.38016 232.2
[M+HCOO]- 614.38110 245.4
[M+CH3COO]- 628.39675 258.4
[M+Na-2H]- 590.35757 232.6
[M]+ 569.38235 237.9
[M]- 569.38345 237.9
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.