CID 477527

Chembl12900

Structural Information

Molecular Formula
C34H49N3O4
SMILES
CC1=C(C(=CC=C1)C)OCC(=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/c1-23-12-11-13-24(2)32(23)41-22-31(39)35-28(18-25-14-7-6-8-15-25)30(38)21-37-20-27-17-10-9-16-26(27)19-29(37)33(40)36-34(3,4)5/h6-8,11-15,26-30,38H,9-10,16-22H2,1-5H3,(H,35,39)(H,36,40)/t26-,27+,28-,29-,30+/m0/s1
InChIKey
SXPLGDIBIBYDHC-PBIKNJLJSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]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

1
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 239.3
[M+Na]+ 586.36152 234.9
[M-H]- 562.36502 243.3
[M+NH4]+ 581.40612 240.4
[M+K]+ 602.33546 231.2
[M+H-H2O]+ 546.36956 228.1
[M+HCOO]- 608.37050 245.1
[M+CH3COO]- 622.38615 260.9
[M+Na-2H]- 584.34697 233.5
[M]+ 563.37175 234.1
[M]- 563.37285 234.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.