CID 129900666

Ethyl 4-[(1s,5s,7r)-3-benzhydryl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperazine-1-carboxylate

Structural Information

Molecular Formula
C32H33N3O6
SMILES
CCOC(=O)N1CCN(CC1)C(=O)[C@H]2[C@H]3C(=O)N(C[C@](O3)(O2)C4=CC=CC=C4)C(C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C32H33N3O6/c1-2-39-31(38)34-20-18-33(19-21-34)29(36)27-28-30(37)35(22-32(40-27,41-28)25-16-10-5-11-17-25)26(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-17,26-28H,2,18-22H2,1H3/t27-,28+,32-/m1/s1
InChIKey
HRVKDLJFWCDDSR-BJUSWJRTSA-N
Compound name
ethyl 4-[(1S,5S,7R)-3-benzhydryl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

555.23694 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.24422 231.1
[M+Na]+ 578.22616 231.4
[M-H]- 554.22966 241.0
[M+NH4]+ 573.27076 231.2
[M+K]+ 594.20010 229.5
[M+H-H2O]+ 538.23420 216.8
[M+HCOO]- 600.23514 235.4
[M+CH3COO]- 614.25079 234.5
[M+Na-2H]- 576.21161 226.5
[M]+ 555.23639 227.9
[M]- 555.23749 227.9
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.