CID 5279254

[3-[[(1s,2r)-3-[(3s,4as,8as)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinolin-2-yl]-1-benzyl-2-hydroxy-propyl]carbamoyl]-2-methyl-phenyl] acetate

Structural Information

Molecular Formula
C34H47N3O5
SMILES
CC1=C(C=CC=C1OC(=O)C)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/C34H47N3O5/c1-22-27(16-11-17-31(22)42-23(2)38)32(40)35-28(18-24-12-7-6-8-13-24)30(39)21-37-20-26-15-10-9-14-25(26)19-29(37)33(41)36-34(3,4)5/h6-8,11-13,16-17,25-26,28-30,39H,9-10,14-15,18-21H2,1-5H3,(H,35,40)(H,36,41)/t25-,26+,28-,29-,30+/m0/s1
InChIKey
NBZHUBWTADMYQI-DOWNBTJOSA-N
Compound name
[3-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

577.35156 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.35884 239.5
[M+Na]+ 600.34078 234.9
[M-H]- 576.34428 243.6
[M+NH4]+ 595.38538 239.8
[M+K]+ 616.31472 232.4
[M+H-H2O]+ 560.34882 228.7
[M+HCOO]- 622.34976 244.7
[M+CH3COO]- 636.36541 262.9
[M+Na-2H]- 598.32623 233.2
[M]+ 577.35101 234.5
[M]- 577.35211 234.5
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

patents stripe