CID 465774

Chembl436252

Structural Information

Molecular Formula
C30H47N3O5S
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H]4CCCS(=O)(=O)C4)O
InChI
InChI=1S/C30H47N3O5S/c1-30(2,3)32-29(36)26-17-22-12-7-8-13-23(22)18-33(26)19-27(34)25(16-21-10-5-4-6-11-21)31-28(35)24-14-9-15-39(37,38)20-24/h4-6,10-11,22-27,34H,7-9,12-20H2,1-3H3,(H,31,35)(H,32,36)/t22-,23+,24-,25-,26-,27+/m0/s1
InChIKey
KFJVWUDSQUTRTN-HBEKHWMPSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(3R)-1,1-dioxothiane-3-carbonyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

561.32367 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.33095 228.1
[M+Na]+ 584.31289 222.8
[M-H]- 560.31639 230.5
[M+NH4]+ 579.35749 231.3
[M+K]+ 600.28683 219.8
[M+H-H2O]+ 544.32093 219.4
[M+HCOO]- 606.32187 226.8
[M+CH3COO]- 620.33752 253.4
[M+Na-2H]- 582.29834 224.5
[M]+ 561.32312 220.5
[M]- 561.32422 220.5
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.