CID 129903916

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

Structural Information

Molecular Formula
C21H35N3O5
SMILES
CCCCNC(=O)[C@H](CC(C)C)N1C[C@@H]2O[C@H](C1=O)[C@@H](O2)C(=O)N3CCCCC3
InChI
InChI=1S/C21H35N3O5/c1-4-5-9-22-19(25)15(12-14(2)3)24-13-16-28-17(18(29-16)21(24)27)20(26)23-10-7-6-8-11-23/h14-18H,4-13H2,1-3H3,(H,22,25)/t15-,16-,17+,18-/m0/s1
InChIKey
AVVGQVYVYLQPOW-FJIDUMEYSA-N
Compound name
(2S)-N-butyl-4-methyl-2-[(1S,5S,7R)-2-oxo-7-(piperidine-1-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-3-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.25766 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.26494 203.3
[M+Na]+ 432.24688 202.6
[M-H]- 408.25038 205.2
[M+NH4]+ 427.29148 210.7
[M+K]+ 448.22082 202.7
[M+H-H2O]+ 392.25492 195.0
[M+HCOO]- 454.25586 209.3
[M+CH3COO]- 468.27151 229.4
[M+Na-2H]- 430.23233 197.8
[M]+ 409.25711 201.5
[M]- 409.25821 201.5
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.