CID 481375

((3s)-4-aza-4-{3-hydroxy-4-[(2-methylpropyl)(phenylsulfonyl)amino]butyl}bicyclo[4.4.0]dec-3-yl)-n-(tert-butyl)carboxamide

Structural Information

Molecular Formula
C28H47N3O4S
SMILES
CC(C)CN(CC(CCN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)S(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C28H47N3O4S/c1-21(2)18-31(36(34,35)25-13-7-6-8-14-25)20-24(32)15-16-30-19-23-12-10-9-11-22(23)17-26(30)27(33)29-28(3,4)5/h6-8,13-14,21-24,26,32H,9-12,15-20H2,1-5H3,(H,29,33)/t22-,23+,24?,26-/m0/s1
InChIKey
VQVSOLXYPDNMCH-SJIZWNSKSA-N
Compound name
(3S,4aS,8aS)-2-[4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]-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

521.32874 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.33602 223.2
[M+Na]+ 544.31796 219.2
[M-H]- 520.32146 225.0
[M+NH4]+ 539.36256 227.4
[M+K]+ 560.29190 216.8
[M+H-H2O]+ 504.32600 214.5
[M+HCOO]- 566.32694 225.1
[M+CH3COO]- 580.34259 250.7
[M+Na-2H]- 542.30341 220.5
[M]+ 521.32819 221.2
[M]- 521.32929 221.2
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.