CID 129903964

(1s,5s,7r)-3-benzhydryl-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one

Structural Information

Molecular Formula
C31H33N3O5
SMILES
C1CN(CCN1CCO)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/C31H33N3O5/c35-21-20-32-16-18-33(19-17-32)29(36)27-28-30(37)34(22-31(38-27,39-28)25-14-8-3-9-15-25)26(23-10-4-1-5-11-23)24-12-6-2-7-13-24/h1-15,26-28,35H,16-22H2/t27-,28+,31-/m1/s1
InChIKey
SKTLHBGMDPAOPZ-CKIYMEHHSA-N
Compound name
(1S,5S,7R)-3-benzhydryl-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-5-phenyl-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

527.242 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.24928 225.6
[M+Na]+ 550.23122 226.2
[M-H]- 526.23472 234.3
[M+NH4]+ 545.27582 226.4
[M+K]+ 566.20516 222.8
[M+H-H2O]+ 510.23926 211.5
[M+HCOO]- 572.24020 229.5
[M+CH3COO]- 586.25585 229.0
[M+Na-2H]- 548.21667 221.8
[M]+ 527.24145 220.6
[M]- 527.24255 220.6
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.