CID 5482284

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

Structural Information

Molecular Formula
C34H47N3O4
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)NC4[C@@H](CC5=CC=CC=C45)O)O
InChI
InChI=1S/C34H47N3O4/c1-34(2,3)36-33(41)28-18-23-13-7-8-15-25(23)20-37(28)21-30(39)27(17-22-11-5-4-6-12-22)32(40)35-31-26-16-10-9-14-24(26)19-29(31)38/h4-6,9-12,14,16,23,25,27-31,38-39H,7-8,13,15,17-21H2,1-3H3,(H,35,40)(H,36,41)/t23-,25+,27+,28-,29+,30+,31?/m0/s1
InChIKey
DIVJWEQCYHTEPT-DPOBMMDSSA-N
Compound name
(3S,4aS,8aS)-2-[(2S,3R)-3-benzyl-2-hydroxy-4-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-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

561.3566 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.36388 233.5
[M+Na]+ 584.34582 228.4
[M-H]- 560.34932 237.2
[M+NH4]+ 579.39042 236.5
[M+K]+ 600.31976 224.1
[M+H-H2O]+ 544.35386 224.1
[M+HCOO]- 606.35480 236.7
[M+CH3COO]- 620.37045 257.0
[M+Na-2H]- 582.33127 227.2
[M]+ 561.35605 224.9
[M]- 561.35715 224.9
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.