CID 129903979

(1s,5s,7r)-3-benzhydryl-5-phenyl-7-(pyrrolidine-1-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one

Structural Information

Molecular Formula
C29H28N2O4
SMILES
C1CCN(C1)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/C29H28N2O4/c32-27(30-18-10-11-19-30)25-26-28(33)31(20-29(34-25,35-26)23-16-8-3-9-17-23)24(21-12-4-1-5-13-21)22-14-6-2-7-15-22/h1-9,12-17,24-26H,10-11,18-20H2/t25-,26+,29-/m1/s1
InChIKey
KZSFHDJFSNGPMG-UWPQIUOOSA-N
Compound name
(1S,5S,7R)-3-benzhydryl-5-phenyl-7-(pyrrolidine-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

468.2049 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.21218 210.2
[M+Na]+ 491.19412 212.7
[M-H]- 467.19762 222.6
[M+NH4]+ 486.23872 217.7
[M+K]+ 507.16806 209.6
[M+H-H2O]+ 451.20216 199.0
[M+HCOO]- 513.20310 220.1
[M+CH3COO]- 527.21875 216.8
[M+Na-2H]- 489.17957 205.9
[M]+ 468.20435 206.6
[M]- 468.20545 206.6
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.