CID 475977

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

Structural Information

Molecular Formula
C34H49N3O4
SMILES
CCCC1=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/c1-5-12-26-27(17-11-18-30(26)38)32(40)35-28(19-23-13-7-6-8-14-23)31(39)22-37-21-25-16-10-9-15-24(25)20-29(37)33(41)36-34(2,3)4/h6-8,11,13-14,17-18,24-25,28-29,31,38-39H,5,9-10,12,15-16,19-22H2,1-4H3,(H,35,40)(H,36,41)/t24-,25+,28-,29-,31-/m0/s1
InChIKey
DOKUHNMLOGZHLP-AOVJPHJQSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-propylbenzoyl)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

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.37958 238.5
[M+Na]+ 586.36152 233.6
[M-H]- 562.36502 241.2
[M+NH4]+ 581.40612 238.9
[M+K]+ 602.33546 229.4
[M+H-H2O]+ 546.36956 227.7
[M+HCOO]- 608.37050 242.8
[M+CH3COO]- 622.38615 259.0
[M+Na-2H]- 584.34697 232.4
[M]+ 563.37175 231.6
[M]- 563.37285 231.6
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.