CID 16075428

Pyrrolidone scaffold 27

Structural Information

Molecular Formula
C42H48N4O5
SMILES
CCNC(=O)NC1=CC=CC(=C1)C[C@H]2C[C@@H](N(C2=O)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
InChI
InChI=1S/C42H48N4O5/c1-2-43-42(51)44-34-18-11-16-30(22-34)21-33-24-35(23-29-14-7-4-8-15-29)46(41(33)50)27-36(47)25-32(20-28-12-5-3-6-13-28)40(49)45-39-37-19-10-9-17-31(37)26-38(39)48/h3-19,22,32-33,35-36,38-39,47-48H,2,20-21,23-27H2,1H3,(H,45,49)(H2,43,44,51)/t32-,33+,35+,36+,38-,39+/m1/s1
InChIKey
QZRBSFGGWLYDIR-QSSWNCEHSA-N
Compound name
(2R,4S)-2-benzyl-5-[(3S,5R)-5-benzyl-3-[[3-(ethylcarbamoylamino)phenyl]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

688.3625 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.36978 258.1
[M+Na]+ 711.35172 252.9
[M-H]- 687.35522 268.7
[M+NH4]+ 706.39632 255.8
[M+K]+ 727.32566 248.1
[M+H-H2O]+ 671.35976 246.5
[M+HCOO]- 733.36070 269.3
[M+CH3COO]- 747.37635 280.8
[M+Na-2H]- 709.33717 248.9
[M]+ 688.36195 254.5
[M]- 688.36305 254.5
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.