CID 481265

(3s,4as,8as)-n-tert-butyl-2-[3-hydroxy-4-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]butyl]-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinoline-3-carboxamide

Structural Information

Molecular Formula
C29H49N3O5S
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=C(C=C3)OC
InChI
InChI=1S/C29H49N3O5S/c1-21(2)18-32(38(35,36)26-13-11-25(37-6)12-14-26)20-24(33)15-16-31-19-23-10-8-7-9-22(23)17-27(31)28(34)30-29(3,4)5/h11-14,21-24,27,33H,7-10,15-20H2,1-6H3,(H,30,34)/t22-,23+,24?,27-/m0/s1
InChIKey
AVIYXBJQUQQJCK-MOZSFWKKSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]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

551.3393 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.34658 229.8
[M+Na]+ 574.32852 225.9
[M-H]- 550.33202 231.7
[M+NH4]+ 569.37312 233.0
[M+K]+ 590.30246 224.2
[M+H-H2O]+ 534.33656 221.2
[M+HCOO]- 596.33750 231.6
[M+CH3COO]- 610.35315 257.1
[M+Na-2H]- 572.31397 226.7
[M]+ 551.33875 230.0
[M]- 551.33985 230.0
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.