CID 5743207

Bdbm9194

Structural Information

Molecular Formula
C45H47N3O5
SMILES
C1[C@@H](C(=O)N([C@H]1CC2=CC=CC=C2)C[C@H](C[C@@H](CC3=CC=C(C=C3)OCC4=CC=CC=N4)C(=O)N[C@@H]5[C@@H](CC6=CC=CC=C56)O)O)CC7=CC=CC=C7
InChI
InChI=1S/C45H47N3O5/c49-39(29-48-38(25-32-13-5-2-6-14-32)26-36(45(48)52)24-31-11-3-1-4-12-31)27-35(44(51)47-43-41-17-8-7-15-34(41)28-42(43)50)23-33-18-20-40(21-19-33)53-30-37-16-9-10-22-46-37/h1-22,35-36,38-39,42-43,49-50H,23-30H2,(H,47,51)/t35-,36+,38+,39+,42-,43+/m1/s1
InChIKey
GOAFEXZAYADMHY-XRYVAMOGSA-N
Compound name
(2R,4S)-5-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

709.35156 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.35884 262.6
[M+Na]+ 732.34078 258.5
[M-H]- 708.34428 274.6
[M+NH4]+ 727.38538 257.8
[M+K]+ 748.31472 252.1
[M+H-H2O]+ 692.34882 248.6
[M+HCOO]- 754.34976 270.8
[M+CH3COO]- 768.36541 262.8
[M+Na-2H]- 730.32623 252.3
[M]+ 709.35101 259.5
[M]- 709.35211 259.5
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.