CID 5743202

Bdbm9189

Structural Information

Molecular Formula
C45H53N3O6
SMILES
C1COCCN1CCOC2=CC=C(C=C2)C[C@H]3C[C@@H](C(=O)N3C[C@H](C[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H]5[C@@H](CC6=CC=CC=C56)O)O)CC7=CC=CC=C7
InChI
InChI=1S/C45H53N3O6/c49-39(29-36(25-32-9-3-1-4-10-32)44(51)46-43-41-14-8-7-13-35(41)30-42(43)50)31-48-38(28-37(45(48)52)26-33-11-5-2-6-12-33)27-34-15-17-40(18-16-34)54-24-21-47-19-22-53-23-20-47/h1-18,36-39,42-43,49-50H,19-31H2,(H,46,51)/t36-,37+,38+,39+,42-,43+/m1/s1
InChIKey
DLCZWAUXSWGRDZ-HYESOODXSA-N
Compound name
(2R,4S)-2-benzyl-5-[(3S,5R)-3-benzyl-5-[[4-(2-morpholin-4-ylethoxy)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

731.39343 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.40071 265.6
[M+Na]+ 754.38265 258.8
[M-H]- 730.38615 277.0
[M+NH4]+ 749.42725 258.4
[M+K]+ 770.35659 254.6
[M+H-H2O]+ 714.39069 252.2
[M+HCOO]- 776.39163 269.1
[M+CH3COO]- 790.40728 264.4
[M+Na-2H]- 752.36810 253.1
[M]+ 731.39288 260.5
[M]- 731.39398 260.5
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.