CID 474991

[2-(4-{3-aza-4-[n-(tert-butyl)carbamoyl]bicyclo[4.4.0]dec-3-yl}-3-hydroxybutyl)phenyl]-n-(tert-butyl)-n-(2-hydroxyethyl)carboxamide

Structural Information

Molecular Formula
C31H51N3O4
SMILES
CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1CC(CCC3=CC=CC=C3C(=O)N(CCO)C(C)(C)C)O
InChI
InChI=1S/C31H51N3O4/c1-30(2,3)32-28(37)27-19-23-12-7-8-13-24(23)20-33(27)21-25(36)16-15-22-11-9-10-14-26(22)29(38)34(17-18-35)31(4,5)6/h9-11,14,23-25,27,35-36H,7-8,12-13,15-21H2,1-6H3,(H,32,37)/t23-,24+,25?,27?/m0/s1
InChIKey
SOJWBUMOMPNYAI-NSBKJPHFSA-N
Compound name
(4aS,8aS)-N-tert-butyl-2-[4-[2-[tert-butyl(2-hydroxyethyl)carbamoyl]phenyl]-2-hydroxybutyl]-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

529.38794 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.39522 231.9
[M+Na]+ 552.37716 227.5
[M-H]- 528.38066 232.9
[M+NH4]+ 547.42176 235.2
[M+K]+ 568.35110 225.4
[M+H-H2O]+ 512.38520 223.1
[M+HCOO]- 574.38614 236.1
[M+CH3COO]- 588.40179 254.7
[M+Na-2H]- 550.36261 227.2
[M]+ 529.38739 227.6
[M]- 529.38849 227.6
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.