CID 477347

(4as,8as)-2-[3-[(5r)-5-benzyl-3-(2,3-dihydroxy-2-methyl-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
C32H51N3O5
SMILES
CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1CC(CN3[C@H](CC(C3=O)CC(C)(CO)O)CC4=CC=CC=C4)O
InChI
InChI=1S/C32H51N3O5/c1-31(2,3)33-29(38)28-16-23-12-8-9-13-24(23)18-34(28)19-27(37)20-35-26(14-22-10-6-5-7-11-22)15-25(30(35)39)17-32(4,40)21-36/h5-7,10-11,23-28,36-37,40H,8-9,12-21H2,1-4H3,(H,33,38)/t23-,24+,25?,26-,27?,28?,32?/m0/s1
InChIKey
XRVNRAYOJRWCGL-QGQDVVDISA-N
Compound name
(4aS,8aS)-2-[3-[(5R)-5-benzyl-3-(2,3-dihydroxy-2-methylpropyl)-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

557.3829 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.39018 238.0
[M+Na]+ 580.37212 233.8
[M-H]- 556.37562 238.6
[M+NH4]+ 575.41672 239.2
[M+K]+ 596.34606 229.5
[M+H-H2O]+ 540.38016 229.3
[M+HCOO]- 602.38110 237.6
[M+CH3COO]- 616.39675 251.9
[M+Na-2H]- 578.35757 230.9
[M]+ 557.38235 230.6
[M]- 557.38345 230.6
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.