CID 11628722

Pyrrolidone scaffold 19b

Structural Information

Molecular Formula
C39H42N2O5
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(=CC=C6)O
InChI
InChI=1S/C39H42N2O5/c42-33-16-9-14-28(21-33)19-31-22-32(20-27-12-5-2-6-13-27)41(39(31)46)25-34(43)23-30(18-26-10-3-1-4-11-26)38(45)40-37-35-17-8-7-15-29(35)24-36(37)44/h1-17,21,30-32,34,36-37,42-44H,18-20,22-25H2,(H,40,45)/t30-,31+,32+,34+,36-,37+/m1/s1
InChIKey
WBFLPKSBVPRYKP-BPZQGUOHSA-N
Compound name
(2R,4S)-2-benzyl-5-[(3S,5R)-5-benzyl-3-[(3-hydroxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-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

618.3094 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.31668 246.4
[M+Na]+ 641.29862 244.2
[M-H]- 617.30212 256.4
[M+NH4]+ 636.34322 247.1
[M+K]+ 657.27256 237.9
[M+H-H2O]+ 601.30666 235.5
[M+HCOO]- 663.30760 255.9
[M+CH3COO]- 677.32325 248.6
[M+Na-2H]- 639.28407 236.3
[M]+ 618.30885 242.6
[M]- 618.30995 242.6
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.