CID 129902115

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

Structural Information

Molecular Formula
C27H23F3N2O4
SMILES
C1[C@@]2(O[C@@H]([C@@H](O2)C(=O)NCC(F)(F)F)C(=O)N1C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C27H23F3N2O4/c28-27(29,30)16-31-24(33)22-23-25(34)32(17-26(35-22,36-23)20-14-8-3-9-15-20)21(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-15,21-23H,16-17H2,(H,31,33)/t22-,23+,26-/m1/s1
InChIKey
OVQXPRIKUREFCQ-MVERNJQCSA-N
Compound name
(1S,5S,7R)-3-benzhydryl-2-oxo-5-phenyl-N-(2,2,2-trifluoroethyl)-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

496.16098 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.16826 216.9
[M+Na]+ 519.15020 221.2
[M-H]- 495.15370 224.0
[M+NH4]+ 514.19480 223.2
[M+K]+ 535.12414 217.7
[M+H-H2O]+ 479.15824 203.9
[M+HCOO]- 541.15918 225.8
[M+CH3COO]- 555.17483 222.8
[M+Na-2H]- 517.13565 217.5
[M]+ 496.16043 212.8
[M]- 496.16153 212.8
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.