CID 475972

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

Structural Information

Molecular Formula
C31H41Cl2N3O4
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(=C4Cl)O)Cl)O
InChI
InChI=1S/C31H41Cl2N3O4/c1-31(2,3)35-29(39)24-16-20-11-7-8-12-21(20)17-36(24)18-26(38)23(15-19-9-5-4-6-10-19)34-30(40)27-22(32)13-14-25(37)28(27)33/h4-6,9-10,13-14,20-21,23-24,26,37-38H,7-8,11-12,15-18H2,1-3H3,(H,34,40)(H,35,39)/t20-,21+,23-,24-,26-/m0/s1
InChIKey
PZKPGZMMOYPXAE-BCVFTJSSSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2S,3S)-3-[(2,6-dichloro-3-hydroxybenzoyl)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

589.24744 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.25472 236.0
[M+Na]+ 612.23666 235.1
[M-H]- 588.24016 239.4
[M+NH4]+ 607.28126 237.8
[M+K]+ 628.21060 229.4
[M+H-H2O]+ 572.24470 227.8
[M+HCOO]- 634.24564 232.8
[M+CH3COO]- 648.26129 258.2
[M+Na-2H]- 610.22211 230.1
[M]+ 589.24689 233.7
[M]- 589.24799 233.7
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.