CID 129904107

(2s)-4-methyl-2-[(1s,5s,6r)-4-oxo-6-(piperidine-1-carbonyl)-7,8-dioxa-3-azabicyclo[3.2.1]octan-3-yl]-n-phenethyl-pentanamide

Structural Information

Molecular Formula
C25H35N3O5
SMILES
CC(C)C[C@@H](C(=O)NCCC1=CC=CC=C1)N2C[C@@H]3O[C@H](C2=O)[C@@H](O3)C(=O)N4CCCCC4
InChI
InChI=1S/C25H35N3O5/c1-17(2)15-19(23(29)26-12-11-18-9-5-3-6-10-18)28-16-20-32-21(22(33-20)25(28)31)24(30)27-13-7-4-8-14-27/h3,5-6,9-10,17,19-22H,4,7-8,11-16H2,1-2H3,(H,26,29)/t19-,20-,21+,22-/m0/s1
InChIKey
IGGLCYUSBDQOCB-KJJMTIBFSA-N
Compound name
(2S)-4-methyl-2-[(1S,5S,7R)-2-oxo-7-(piperidine-1-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-3-yl]-N-(2-phenylethyl)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.25766 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.26494 212.6
[M+Na]+ 480.24688 211.0
[M-H]- 456.25038 217.4
[M+NH4]+ 475.29148 217.2
[M+K]+ 496.22082 210.2
[M+H-H2O]+ 440.25492 202.6
[M+HCOO]- 502.25586 218.5
[M+CH3COO]- 516.27151 237.2
[M+Na-2H]- 478.23233 207.1
[M]+ 457.25711 209.4
[M]- 457.25821 209.4
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.