CID 16075429

Pyrrolidone scaffold 28

Structural Information

Molecular Formula
C42H47N3O7
SMILES
C1[C@@H](C(=O)N([C@H]1CC2=CC=CC=C2)C[C@H](C[C@@H](CC3=CC=C(C=C3)OCCO)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O)CC6=CC(=CC=C6)C(=O)N
InChI
InChI=1S/C42H47N3O7/c43-40(49)31-11-6-9-29(20-31)21-33-23-34(22-27-7-2-1-3-8-27)45(42(33)51)26-35(47)24-32(19-28-13-15-36(16-14-28)52-18-17-46)41(50)44-39-37-12-5-4-10-30(37)25-38(39)48/h1-16,20,32-35,38-39,46-48H,17-19,21-26H2,(H2,43,49)(H,44,50)/t32-,33+,34+,35+,38-,39+/m1/s1
InChIKey
SVQUUEFIDFFTPC-SELSBJTMSA-N
Compound name
3-[[(3S,5R)-5-benzyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]-5-oxopentyl]-2-oxopyrrolidin-3-yl]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

705.34143 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.34871 260.8
[M+Na]+ 728.33065 255.8
[M-H]- 704.33415 270.1
[M+NH4]+ 723.37525 257.1
[M+K]+ 744.30459 252.2
[M+H-H2O]+ 688.33869 249.9
[M+HCOO]- 750.33963 269.0
[M+CH3COO]- 764.35528 280.6
[M+Na-2H]- 726.31610 249.4
[M]+ 705.34088 258.4
[M]- 705.34198 258.4
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.