CID 5743209

Bdbm9196

Structural Information

Molecular Formula
C46H53N3O8
SMILES
C1COCCN1C(=O)OCCOC2=CC=C(C=C2)C[C@H](C[C@@H](CN3[C@H](C[C@@H](C3=O)CC4=CC=CC=C4)CC5=CC=CC=C5)O)C(=O)N[C@@H]6[C@@H](CC7=CC=CC=C67)O
InChI
InChI=1S/C46H53N3O8/c50-39(31-49-38(27-33-11-5-2-6-12-33)28-37(45(49)53)26-32-9-3-1-4-10-32)29-36(44(52)47-43-41-14-8-7-13-35(41)30-42(43)51)25-34-15-17-40(18-16-34)56-23-24-57-46(54)48-19-21-55-22-20-48/h1-18,36-39,42-43,50-51H,19-31H2,(H,47,52)/t36-,37+,38+,39+,42-,43+/m1/s1
InChIKey
FKLCRUVOWWCXRT-HYESOODXSA-N
Compound name
2-[4-[(2R,4S)-5-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-4-hydroxy-2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]pentyl]phenoxy]ethyl morpholine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

775.38324 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.39052 270.2
[M+Na]+ 798.37246 262.0
[M-H]- 774.37596 281.5
[M+NH4]+ 793.41706 260.9
[M+K]+ 814.34640 260.3
[M+H-H2O]+ 758.38050 257.1
[M+HCOO]- 820.38144 272.8
[M+CH3COO]- 834.39709 287.6
[M+Na-2H]- 796.35791 257.7
[M]+ 775.38269 266.7
[M]- 775.38379 266.7
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.