CID 468569

Chembl69250

Structural Information

Molecular Formula
C36H43N3O6
SMILES
C1COC[C@H]1OC(=O)N[C@@H](CC2=CC=CC=C2)C3(CCN(CC3)[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H]5[C@@H](CC6=CC=CC=C56)O)O
InChI
InChI=1S/C36H43N3O6/c40-31-23-27-13-7-8-14-29(27)33(31)38-34(41)30(21-25-9-3-1-4-10-25)39-18-16-36(43,17-19-39)32(22-26-11-5-2-6-12-26)37-35(42)45-28-15-20-44-24-28/h1-14,28,30-33,40,43H,15-24H2,(H,37,42)(H,38,41)/t28-,30-,31+,32-,33-/m0/s1
InChIKey
PDYXVDFSRDEYPE-MUJVKIGASA-N
Compound name
[(3S)-oxolan-3-yl] N-[(1S)-1-[4-hydroxy-1-[(2S)-1-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidin-4-yl]-2-phenylethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

613.3152 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.32248 237.5
[M+Na]+ 636.30442 232.0
[M-H]- 612.30792 247.8
[M+NH4]+ 631.34902 238.5
[M+K]+ 652.27836 230.0
[M+H-H2O]+ 596.31246 227.0
[M+HCOO]- 658.31340 244.9
[M+CH3COO]- 672.32905 239.2
[M+Na-2H]- 634.28987 230.6
[M]+ 613.31465 230.5
[M]- 613.31575 230.5
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

No patent data available for this compound.