CID 475970

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

Structural Information

Molecular Formula
C31H41Cl2N3O3
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=C(C(=CC=C4)Cl)Cl)O
InChI
InChI=1S/C31H41Cl2N3O3/c1-31(2,3)35-30(39)26-17-21-12-7-8-13-22(21)18-36(26)19-27(37)25(16-20-10-5-4-6-11-20)34-29(38)23-14-9-15-24(32)28(23)33/h4-6,9-11,14-15,21-22,25-27,37H,7-8,12-13,16-19H2,1-3H3,(H,34,38)(H,35,39)/t21-,22+,25-,26-,27-/m0/s1
InChIKey
YUQCVTWOWUXELW-XTZVGLPDSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2S,3S)-3-[(2,3-dichlorobenzoyl)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

573.2525 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.25978 234.8
[M+Na]+ 596.24172 233.6
[M-H]- 572.24522 238.9
[M+NH4]+ 591.28632 237.6
[M+K]+ 612.21566 227.3
[M+H-H2O]+ 556.24976 225.7
[M+HCOO]- 618.25070 232.7
[M+CH3COO]- 632.26635 256.5
[M+Na-2H]- 594.22717 229.3
[M]+ 573.25195 232.2
[M]- 573.25305 232.2
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.