CID 129902029

(1s,4s,5s,7r)-3,4-dibenzyl-n-methyl-n-[2-(methylamino)ethyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide

Structural Information

Molecular Formula
C24H29N3O4
SMILES
CNCCN(C)C(=O)[C@H]1[C@H]2C(=O)N([C@H]([C@H](O2)O1)CC3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C24H29N3O4/c1-25-13-14-26(2)22(28)20-21-23(29)27(16-18-11-7-4-8-12-18)19(24(30-20)31-21)15-17-9-5-3-6-10-17/h3-12,19-21,24-25H,13-16H2,1-2H3/t19-,20+,21-,24-/m0/s1
InChIKey
JLXUELCSKISCMZ-XARGGIHNSA-N
Compound name
(1S,4S,5S,7R)-3,4-dibenzyl-N-methyl-N-[2-(methylamino)ethyl]-2-oxo-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

423.21582 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.22310 204.7
[M+Na]+ 446.20504 207.7
[M-H]- 422.20854 213.9
[M+NH4]+ 441.24964 213.4
[M+K]+ 462.17898 206.2
[M+H-H2O]+ 406.21308 194.7
[M+HCOO]- 468.21402 220.8
[M+CH3COO]- 482.22967 236.2
[M+Na-2H]- 444.19049 204.9
[M]+ 423.21527 207.0
[M]- 423.21637 207.0
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.