CID 129903963

(1s,5s,7r)-3-benzhydryl-2-oxo-n-phenethyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide

Structural Information

Molecular Formula
C33H30N2O4
SMILES
C1[C@@]2(O[C@@H]([C@@H](O2)C(=O)NCCC3=CC=CC=C3)C(=O)N1C(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C33H30N2O4/c36-31(34-22-21-24-13-5-1-6-14-24)29-30-32(37)35(23-33(38-29,39-30)27-19-11-4-12-20-27)28(25-15-7-2-8-16-25)26-17-9-3-10-18-26/h1-20,28-30H,21-23H2,(H,34,36)/t29-,30+,33-/m1/s1
InChIKey
MRDQRUJHZFQBNA-YLJHYDRVSA-N
Compound name
(1S,5S,7R)-3-benzhydryl-2-oxo-5-phenyl-N-(2-phenylethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.2206 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.22788 225.5
[M+Na]+ 541.20982 227.4
[M-H]- 517.21332 238.5
[M+NH4]+ 536.25442 229.9
[M+K]+ 557.18376 223.6
[M+H-H2O]+ 501.21786 212.3
[M+HCOO]- 563.21880 238.0
[M+CH3COO]- 577.23445 231.1
[M+Na-2H]- 539.19527 225.3
[M]+ 518.22005 223.6
[M]- 518.22115 223.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.