CID 465775

Chembl354379

Structural Information

Molecular Formula
C30H45N3O3S
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)C4=CCCSC4)O
InChI
InChI=1S/C30H45N3O3S/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)24-14-9-15-37-20-24/h4-6,10-11,14,22-23,25-27,34H,7-9,12-13,15-20H2,1-3H3,(H,31,35)(H,32,36)/t22-,23+,25-,26-,27+/m0/s1
InChIKey
OGXFLZGXLWUQAZ-HEMJVKPTSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-(3,6-dihydro-2H-thiopyran-5-carbonylamino)-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

0
References

0
Patents

527.3182 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.32548 222.3
[M+Na]+ 550.30742 216.2
[M-H]- 526.31092 224.9
[M+NH4]+ 545.35202 225.0
[M+K]+ 566.28136 211.9
[M+H-H2O]+ 510.31546 212.6
[M+HCOO]- 572.31640 222.0
[M+CH3COO]- 586.33205 248.6
[M+Na-2H]- 548.29287 217.7
[M]+ 527.31765 213.7
[M]- 527.31875 213.7
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.