CID 477352

(4as,8as)-2-[3-[(5r)-5-benzyl-2-oxo-3-tetrahydropyran-4-yl-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
C33H51N3O4
SMILES
CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1CC(CN3[C@H](CC(C3=O)C4CCOCC4)CC5=CC=CC=C5)O
InChI
InChI=1S/C33H51N3O4/c1-33(2,3)34-31(38)30-18-25-11-7-8-12-26(25)20-35(30)21-28(37)22-36-27(17-23-9-5-4-6-10-23)19-29(32(36)39)24-13-15-40-16-14-24/h4-6,9-10,24-30,37H,7-8,11-22H2,1-3H3,(H,34,38)/t25-,26+,27-,28?,29?,30?/m0/s1
InChIKey
DGVTXMKUHWFCNX-SKUOVLCISA-N
Compound name
(4aS,8aS)-2-[3-[(5R)-5-benzyl-3-(oxan-4-yl)-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

553.38794 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.39522 238.3
[M+Na]+ 576.37716 232.9
[M-H]- 552.38066 243.9
[M+NH4]+ 571.42176 238.8
[M+K]+ 592.35110 228.9
[M+H-H2O]+ 536.38520 226.9
[M+HCOO]- 598.38614 237.9
[M+CH3COO]- 612.40179 254.0
[M+Na-2H]- 574.36261 228.5
[M]+ 553.38739 227.3
[M]- 553.38849 227.3
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.