CID 129901915

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

Structural Information

Molecular Formula
C25H29N3O4
SMILES
CN1CCN(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/C25H29N3O4/c1-26-12-14-27(15-13-26)23(29)21-22-24(30)28(17-19-10-6-3-7-11-19)20(25(31-21)32-22)16-18-8-4-2-5-9-18/h2-11,20-22,25H,12-17H2,1H3/t20-,21-,22+,25+/m1/s1
InChIKey
OQIUDLRQPIWSQO-APDHKMKFSA-N
Compound name
(1S,4R,5S,7R)-3,4-dibenzyl-7-(4-methylpiperazine-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

435.21582 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.22310 207.5
[M+Na]+ 458.20504 210.8
[M-H]- 434.20854 215.2
[M+NH4]+ 453.24964 212.2
[M+K]+ 474.17898 207.3
[M+H-H2O]+ 418.21308 195.3
[M+HCOO]- 480.21402 214.8
[M+CH3COO]- 494.22967 213.5
[M+Na-2H]- 456.19049 203.9
[M]+ 435.21527 204.4
[M]- 435.21637 204.4
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.