CID 129902035

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

Structural Information

Molecular Formula
C25H30N2O4
SMILES
CC(C)CCNC(=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/C25H30N2O4/c1-17(2)13-14-26-23(28)21-22-24(29)27(16-19-11-7-4-8-12-19)20(25(30-21)31-22)15-18-9-5-3-6-10-18/h3-12,17,20-22,25H,13-16H2,1-2H3,(H,26,28)/t20-,21+,22-,25-/m0/s1
InChIKey
NQKZULPLCCHBGD-MTQWNXOMSA-N
Compound name
(1S,4S,5S,7R)-3,4-dibenzyl-N-(3-methylbutyl)-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

422.22055 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.227826 205.9
[M+Na]+ 445.209768 208.9
[M-H]- 421.213274 213.7
[M+NH4]+ 440.254373 214.3
[M+K]+ 461.183708 206.4
[M+H-H2O]+ 405.217810 196.4
[M+HCOO]- 467.218751 219.1
[M+CH3COO]- 481.234401 231.6
[M+Na-2H]- 443.195216 204.4
[M]+ 422.22000142 207.4
[M]- 422.22109858 207.4
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.