CID 16075424

Pyrrolidone scaffold 20b

Structural Information

Molecular Formula
C41H44N2O6
SMILES
COC(=O)C1=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/C41H44N2O6/c1-49-41(48)31-17-10-15-29(20-31)21-33-23-34(22-28-13-6-3-7-14-28)43(40(33)47)26-35(44)24-32(19-27-11-4-2-5-12-27)39(46)42-38-36-18-9-8-16-30(36)25-37(38)45/h2-18,20,32-35,37-38,44-45H,19,21-26H2,1H3,(H,42,46)/t32-,33+,34+,35+,37-,38+/m1/s1
InChIKey
GRNIIDHVCJYQIT-UFCOSCRDSA-N
Compound name
methyl 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]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

660.31995 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.32723 256.7
[M+Na]+ 683.30917 253.4
[M-H]- 659.31267 267.6
[M+NH4]+ 678.35377 255.9
[M+K]+ 699.28311 248.7
[M+H-H2O]+ 643.31721 245.4
[M+HCOO]- 705.31815 266.1
[M+CH3COO]- 719.33380 270.2
[M+Na-2H]- 681.29462 245.2
[M]+ 660.31940 255.0
[M]- 660.32050 255.0
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.