CID 11399540

Pyrrolidone scaffold 21

Structural Information

Molecular Formula
C40H43N3O5
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)C(=O)N
InChI
InChI=1S/C40H43N3O5/c41-38(46)30-16-9-14-28(19-30)20-32-22-33(21-27-12-5-2-6-13-27)43(40(32)48)25-34(44)23-31(18-26-10-3-1-4-11-26)39(47)42-37-35-17-8-7-15-29(35)24-36(37)45/h1-17,19,31-34,36-37,44-45H,18,20-25H2,(H2,41,46)(H,42,47)/t31-,32+,33+,34+,36-,37+/m1/s1
InChIKey
MYZUTXFUCSGVDT-YSBXLBHBSA-N
Compound name
3-[[(3S,5R)-5-benzyl-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-oxopyrrolidin-3-yl]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

645.32025 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.32753 251.0
[M+Na]+ 668.30947 247.6
[M-H]- 644.31297 261.7
[M+NH4]+ 663.35407 250.4
[M+K]+ 684.28341 242.3
[M+H-H2O]+ 628.31751 240.0
[M+HCOO]- 690.31845 261.2
[M+CH3COO]- 704.33410 271.1
[M+Na-2H]- 666.29492 240.2
[M]+ 645.31970 246.6
[M]- 645.32080 246.6
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.