CID 468410

N-(3-{(4s)-4-[n-((1s,2r)-2-hydroxyindanyl)carbamoyl]-3-azabicyclo[4.4.0]dec-3-yl}(1s,2r)-2-hydroxy-1-benzylpropyl)(tert-butoxy)carboxamide

Structural Information

Molecular Formula
C34H47N3O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O
InChI
InChI=1S/C34H47N3O5/c1-34(2,3)42-33(41)35-27(17-22-11-5-4-6-12-22)30(39)21-37-20-25-15-8-7-13-23(25)18-28(37)32(40)36-31-26-16-10-9-14-24(26)19-29(31)38/h4-6,9-12,14,16,23,25,27-31,38-39H,7-8,13,15,17-21H2,1-3H3,(H,35,41)(H,36,40)/t23-,25+,27-,28-,29+,30+,31-/m0/s1
InChIKey
LNHYSNXQZLAEBY-QHGISUJSSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[(3S,4aS,8aS)-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

577.35156 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.35884 235.5
[M+Na]+ 600.34078 230.2
[M-H]- 576.34428 239.2
[M+NH4]+ 595.38538 237.8
[M+K]+ 616.31472 226.9
[M+H-H2O]+ 560.34882 226.1
[M+HCOO]- 622.34976 238.9
[M+CH3COO]- 636.36541 258.7
[M+Na-2H]- 598.32623 229.7
[M]+ 577.35101 228.2
[M]- 577.35211 228.2
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.