CID 475698

Chembl202110

Structural Information

Molecular Formula
C35H38N2O6
SMILES
C1COC[C@H]1OC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@]3(C(=O)C(=CN3)[C@@H]4[C@@H](CC5=CC=CC=C45)O)CC6=CC=CC=C6)O
InChI
InChI=1S/C35H38N2O6/c38-30-18-25-13-7-8-14-27(25)32(30)28-21-36-35(33(28)40,19-24-11-5-2-6-12-24)20-31(39)29(17-23-9-3-1-4-10-23)37-34(41)43-26-15-16-42-22-26/h1-14,21,26,29-32,36,38-39H,15-20,22H2,(H,37,41)/t26-,29-,30+,31-,32+,35-/m0/s1
InChIKey
UTXWOAZPTXISAK-JVGQXRASSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S,3S)-4-[(2S)-2-benzyl-4-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-oxo-1H-pyrrol-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

582.273 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.28028 232.9
[M+Na]+ 605.26222 231.2
[M-H]- 581.26572 244.5
[M+NH4]+ 600.30682 237.6
[M+K]+ 621.23616 227.8
[M+H-H2O]+ 565.27026 224.8
[M+HCOO]- 627.27120 243.1
[M+CH3COO]- 641.28685 236.8
[M+Na-2H]- 603.24767 224.5
[M]+ 582.27245 229.5
[M]- 582.27355 229.5
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.