CID 5482287

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

Structural Information

Molecular Formula
C30H49N3O4
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)NCC(C)(C)CO)O
InChI
InChI=1S/C30H49N3O4/c1-29(2,3)32-28(37)25-16-22-13-9-10-14-23(22)17-33(25)18-26(35)24(15-21-11-7-6-8-12-21)27(36)31-19-30(4,5)20-34/h6-8,11-12,22-26,34-35H,9-10,13-20H2,1-5H3,(H,31,36)(H,32,37)/t22-,23+,24+,25-,26+/m0/s1
InChIKey
SIJDIPHAXJMQQA-FMTGGWRCSA-N
Compound name
(3S,4aS,8aS)-2-[(2S,3R)-3-benzyl-2-hydroxy-4-[(3-hydroxy-2,2-dimethylpropyl)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

515.3723 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.37958 226.4
[M+Na]+ 538.36152 221.0
[M-H]- 514.36502 225.8
[M+NH4]+ 533.40612 229.1
[M+K]+ 554.33546 218.3
[M+H-H2O]+ 498.36956 217.8
[M+HCOO]- 560.37050 229.5
[M+CH3COO]- 574.38615 249.0
[M+Na-2H]- 536.34697 222.5
[M]+ 515.37175 219.7
[M]- 515.37285 219.7
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.