CID 5482288

(3s,4as,8as)-2-[(2s,3r)-3-benzyl-2-hydroxy-4-(methylamino)-4-oxo-butyl]-n-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinoline-3-carboxamide

Structural Information

Molecular Formula
C26H41N3O3
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@@H](CC3=CC=CC=C3)C(=O)NC)O
InChI
InChI=1S/C26H41N3O3/c1-26(2,3)28-25(32)22-15-19-12-8-9-13-20(19)16-29(22)17-23(30)21(24(31)27-4)14-18-10-6-5-7-11-18/h5-7,10-11,19-23,30H,8-9,12-17H2,1-4H3,(H,27,31)(H,28,32)/t19-,20+,21+,22-,23+/m0/s1
InChIKey
GFYMUJFUXVTBKF-BVAFDOMYSA-N
Compound name
(3S,4aS,8aS)-2-[(2S,3R)-3-benzyl-2-hydroxy-4-(methylamino)-4-oxobutyl]-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

443.3148 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.32208 210.0
[M+Na]+ 466.30402 206.8
[M-H]- 442.30752 211.4
[M+NH4]+ 461.34862 216.5
[M+K]+ 482.27796 203.6
[M+H-H2O]+ 426.31206 200.9
[M+HCOO]- 488.31300 217.3
[M+CH3COO]- 502.32865 236.9
[M+Na-2H]- 464.28947 206.4
[M]+ 443.31425 202.7
[M]- 443.31535 202.7
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.