CID 465776

Chembl354884

Structural Information

Molecular Formula
C30H45N3O5S
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=CCCS(=O)(=O)C4)O
InChI
InChI=1S/C30H45N3O5S/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/h4-6,10-11,14,22-23,25-27,34H,7-9,12-13,15-20H2,1-3H3,(H,31,35)(H,32,36)/t22-,23+,25-,26-,27+/m0/s1
InChIKey
DNMLCVFVEQOMQW-HEMJVKPTSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[(1,1-dioxo-3,6-dihydro-2H-thiopyran-5-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

0
References

0
Patents

559.308 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.31528 228.0
[M+Na]+ 582.29722 223.6
[M-H]- 558.30072 230.9
[M+NH4]+ 577.34182 231.3
[M+K]+ 598.27116 220.5
[M+H-H2O]+ 542.30526 219.0
[M+HCOO]- 604.30620 228.1
[M+CH3COO]- 618.32185 252.9
[M+Na-2H]- 580.28267 225.1
[M]+ 559.30745 221.7
[M]- 559.30855 221.7
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.