CID 475975

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

Structural Information

Molecular Formula
C34H49N3O4
SMILES
CC(C)C1=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/C34H49N3O4/c1-22(2)31-26(16-11-17-29(31)38)32(40)35-27(18-23-12-7-6-8-13-23)30(39)21-37-20-25-15-10-9-14-24(25)19-28(37)33(41)36-34(3,4)5/h6-8,11-13,16-17,22,24-25,27-28,30,38-39H,9-10,14-15,18-21H2,1-5H3,(H,35,40)(H,36,41)/t24-,25+,27-,28-,30-/m0/s1
InChIKey
MALJQUXRYMRBCW-UGRNZIAJSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-propan-2-ylbenzoyl)amino]-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

563.3723 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.37958 237.4
[M+Na]+ 586.36152 232.3
[M-H]- 562.36502 240.1
[M+NH4]+ 581.40612 237.8
[M+K]+ 602.33546 228.8
[M+H-H2O]+ 546.36956 227.1
[M+HCOO]- 608.37050 240.8
[M+CH3COO]- 622.38615 260.0
[M+Na-2H]- 584.34697 230.4
[M]+ 563.37175 230.0
[M]- 563.37285 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.