CID 455496

Sulfone deriv. 16

Structural Information

Molecular Formula
C29H45N3O4S
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)O[C@H]4CCSC4)O
InChI
InChI=1S/C29H45N3O4S/c1-29(2,3)31-27(34)25-16-21-11-7-8-12-22(21)17-32(25)18-26(33)24(15-20-9-5-4-6-10-20)30-28(35)36-23-13-14-37-19-23/h4-6,9-10,21-26,33H,7-8,11-19H2,1-3H3,(H,30,35)(H,31,34)/t21-,22+,23-,24-,25-,26+/m0/s1
InChIKey
SFUSYMKBUIQBHK-FBQZJRKBSA-N
Compound name
[(3S)-thiolan-3-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

531.31305 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.32033 224.7
[M+Na]+ 554.30227 218.9
[M-H]- 530.30577 228.1
[M+NH4]+ 549.34687 229.4
[M+K]+ 570.27621 215.8
[M+H-H2O]+ 514.31031 216.4
[M+HCOO]- 576.31125 225.8
[M+CH3COO]- 590.32690 246.9
[M+Na-2H]- 552.28772 218.3
[M]+ 531.31250 218.2
[M]- 531.31360 218.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.