CID 460847

Chembl382463

Structural Information

Molecular Formula
C36H39N3O7
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)OC(=O)N)CC6=CC=CC=C6)O
InChI
InChI=1S/C36H39N3O7/c37-34(42)46-31-18-25-13-7-8-14-27(25)32(31)28-21-38-36(33(28)41,19-24-11-5-2-6-12-24)20-30(40)29(17-23-9-3-1-4-10-23)39-35(43)45-26-15-16-44-22-26/h1-14,21,26,29-32,38,40H,15-20,22H2,(H2,37,42)(H,39,43)/t26-,29-,30-,31+,32+,36-/m0/s1
InChIKey
LIIUTXFOEDWJEK-YXCXSNCSSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S,3S)-4-[(2S)-2-benzyl-4-[(1R,2R)-2-carbamoyloxy-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

2
References

0
Patents

625.2788 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.28608 239.1
[M+Na]+ 648.26802 235.8
[M-H]- 624.27152 251.2
[M+NH4]+ 643.31262 241.7
[M+K]+ 664.24196 234.3
[M+H-H2O]+ 608.27606 230.8
[M+HCOO]- 670.27700 250.0
[M+CH3COO]- 684.29265 242.2
[M+Na-2H]- 646.25347 230.6
[M]+ 625.27825 236.3
[M]- 625.27935 236.3
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.