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]+ 423.22783 205.9
[M+Na]+ 445.20977 208.9
[M-H]- 421.21327 213.7
[M+NH4]+ 440.25437 214.3
[M+K]+ 461.18371 206.4
[M+H-H2O]+ 405.21781 196.4
[M+HCOO]- 467.21875 219.1
[M+CH3COO]- 481.23440 231.6
[M+Na-2H]- 443.19522 204.4
[M]+ 422.22000 207.4
[M]- 422.22110 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.