CID 6539720

[(3s)-tetrahydrofuran-3-yl] n-[(1s,2s)-3-[(2s)-4-[(3as,8br)-2-oxo-1,3a,4,8b-tetrahydroindeno[1,2-d]oxazol-4-yl]-2-benzyl-3-oxo-1h-pyrrol-2-yl]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C36H37N3O7
SMILES
C1COC[C@H]1OC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@]3(C(=O)C(=CN3)C4[C@H]5[C@@H](C6=CC=CC=C46)NC(=O)O5)CC7=CC=CC=C7)O
InChI
InChI=1S/C36H37N3O7/c40-29(28(17-22-9-3-1-4-10-22)38-34(42)45-24-15-16-44-21-24)19-36(18-23-11-5-2-6-12-23)33(41)27(20-37-36)30-25-13-7-8-14-26(25)31-32(30)46-35(43)39-31/h1-14,20,24,28-32,37,40H,15-19,21H2,(H,38,42)(H,39,43)/t24-,28-,29-,30?,31+,32-,36-/m0/s1
InChIKey
DUMVNJHCCQZJMG-XROCANHDSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S,3S)-4-[(2S)-4-[(3aS,8bR)-2-oxo-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-4-yl]-2-benzyl-3-oxo-1H-pyrrol-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

623.2631 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.27038 232.7
[M+Na]+ 646.25232 231.2
[M-H]- 622.25582 245.4
[M+NH4]+ 641.29692 235.8
[M+K]+ 662.22626 229.7
[M+H-H2O]+ 606.26036 226.9
[M+HCOO]- 668.26130 239.9
[M+CH3COO]- 682.27695 236.4
[M+Na-2H]- 644.23777 222.7
[M]+ 623.26255 230.7
[M]- 623.26365 230.7
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.