CID 129902007

(1s,4r,5s,7r)-3,4-dibenzyl-7-(piperidine-1-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one

Structural Information

Molecular Formula
C25H28N2O4
SMILES
C1CCN(CC1)C(=O)[C@H]2[C@H]3C(=O)N([C@@H]([C@H](O3)O2)CC4=CC=CC=C4)CC5=CC=CC=C5
InChI
InChI=1S/C25H28N2O4/c28-23(26-14-8-3-9-15-26)21-22-24(29)27(17-19-12-6-2-7-13-19)20(25(30-21)31-22)16-18-10-4-1-5-11-18/h1-2,4-7,10-13,20-22,25H,3,8-9,14-17H2/t20-,21-,22+,25+/m1/s1
InChIKey
YMNFXPJEGRYREK-APDHKMKFSA-N
Compound name
(1S,4R,5S,7R)-3,4-dibenzyl-7-(piperidine-1-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.2049 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.21218 201.8
[M+Na]+ 443.19412 204.2
[M-H]- 419.19762 210.5
[M+NH4]+ 438.23872 208.2
[M+K]+ 459.16806 201.0
[M+H-H2O]+ 403.20216 190.3
[M+HCOO]- 465.20310 210.5
[M+CH3COO]- 479.21875 208.3
[M+Na-2H]- 441.17957 199.2
[M]+ 420.20435 197.8
[M]- 420.20545 197.8
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.