CID 16075423

(2r,4s)-5-[(3s,5r)-3-[(4-aminophenyl)methyl]-5-benzyl-2-oxo-pyrrolidin-1-yl]-2-benzyl-4-hydroxy-n-[(1s,2r)-2-hydroxyindan-1-yl]pentanamide

Structural Information

Molecular Formula
C39H43N3O4
SMILES
C1[C@@H](C(=O)N([C@H]1CC2=CC=CC=C2)C[C@H](C[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O)CC6=CC=C(C=C6)N
InChI
InChI=1S/C39H43N3O4/c40-32-17-15-28(16-18-32)20-31-22-33(21-27-11-5-2-6-12-27)42(39(31)46)25-34(43)23-30(19-26-9-3-1-4-10-26)38(45)41-37-35-14-8-7-13-29(35)24-36(37)44/h1-18,30-31,33-34,36-37,43-44H,19-25,40H2,(H,41,45)/t30-,31+,33+,34+,36-,37+/m1/s1
InChIKey
PKGAAYMOKLBOQI-UEJWSEHCSA-N
Compound name
(2R,4S)-5-[(3S,5R)-3-[(4-aminophenyl)methyl]-5-benzyl-2-oxopyrrolidin-1-yl]-2-benzyl-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

617.3254 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.33268 246.1
[M+Na]+ 640.31462 243.8
[M-H]- 616.31812 256.9
[M+NH4]+ 635.35922 247.1
[M+K]+ 656.28856 237.2
[M+H-H2O]+ 600.32266 234.9
[M+HCOO]- 662.32360 257.4
[M+CH3COO]- 676.33925 248.4
[M+Na-2H]- 638.30007 236.3
[M]+ 617.32485 241.3
[M]- 617.32595 241.3
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.