CID 16075427

Pyrrolidone scaffold 26

Structural Information

Molecular Formula
C44H50N4O7
SMILES
CCOC(=O)CNC(=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/C44H50N4O7/c1-2-55-40(51)27-45-44(54)46-35-18-11-16-31(22-35)21-34-24-36(23-30-14-7-4-8-15-30)48(43(34)53)28-37(49)25-33(20-29-12-5-3-6-13-29)42(52)47-41-38-19-10-9-17-32(38)26-39(41)50/h3-19,22,33-34,36-37,39,41,49-50H,2,20-21,23-28H2,1H3,(H,47,52)(H2,45,46,54)/t33-,34+,36+,37+,39-,41+/m1/s1
InChIKey
GCHGAGBNNCCHLQ-KQZINBHKSA-N
Compound name
ethyl 2-[[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]phenyl]carbamoylamino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

746.3679 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.37518 267.3
[M+Na]+ 769.35712 260.1
[M-H]- 745.36062 277.6
[M+NH4]+ 764.40172 262.2
[M+K]+ 785.33106 257.8
[M+H-H2O]+ 729.36516 255.8
[M+HCOO]- 791.36610 277.2
[M+CH3COO]- 805.38175 290.3
[M+Na-2H]- 767.34257 257.5
[M]+ 746.36735 265.6
[M]- 746.36845 265.6
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.