CID 475961

(3s,4as,8as)-n-tert-butyl-2-[(2r,3s)-3-[(2-ethyl-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
C33H47N3O4
SMILES
CCC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C33H47N3O4/c1-5-25-26(16-11-17-29(25)37)31(39)34-27(18-22-12-7-6-8-13-22)30(38)21-36-20-24-15-10-9-14-23(24)19-28(36)32(40)35-33(2,3)4/h6-8,11-13,16-17,23-24,27-28,30,37-38H,5,9-10,14-15,18-21H2,1-4H3,(H,34,39)(H,35,40)/t23-,24+,27-,28-,30+/m0/s1
InChIKey
MWPCLLBEZBXGIT-XJHWPUGTSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[(2-ethyl-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

549.3566 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.36388 234.5
[M+Na]+ 572.34582 230.1
[M-H]- 548.34932 237.3
[M+NH4]+ 567.39042 235.5
[M+K]+ 588.31976 226.0
[M+H-H2O]+ 532.35386 223.9
[M+HCOO]- 594.35480 239.1
[M+CH3COO]- 608.37045 256.2
[M+Na-2H]- 570.33127 228.8
[M]+ 549.35605 227.3
[M]- 549.35715 227.3
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.