CID 129901913

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

Structural Information

Molecular Formula
C29H30N2O4
SMILES
CCCCNC(=O)[C@H]1[C@H]2C(=O)N(C[C@](O2)(O1)C3=CC=CC=C3)C(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C29H30N2O4/c1-2-3-19-30-27(32)25-26-28(33)31(20-29(34-25,35-26)23-17-11-6-12-18-23)24(21-13-7-4-8-14-21)22-15-9-5-10-16-22/h4-18,24-26H,2-3,19-20H2,1H3,(H,30,32)/t25-,26+,29-/m1/s1
InChIKey
BXXSYIZZTBLOES-UWPQIUOOSA-N
Compound name
(1S,5S,7R)-3-benzhydryl-N-butyl-2-oxo-5-phenyl-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

470.22055 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.22783 215.6
[M+Na]+ 493.20977 218.2
[M-H]- 469.21327 226.1
[M+NH4]+ 488.25437 222.9
[M+K]+ 509.18371 215.1
[M+H-H2O]+ 453.21781 204.2
[M+HCOO]- 515.21875 228.6
[M+CH3COO]- 529.23440 222.2
[M+Na-2H]- 491.19522 215.7
[M]+ 470.22000 215.4
[M]- 470.22110 215.4
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.