CID 129903877

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

Structural Information

Molecular Formula
C18H28N2O6
SMILES
CCCC[C@@H](C(=O)OC)N1C[C@@H]2O[C@H](C1=O)[C@@H](O2)C(=O)N3CCCCC3
InChI
InChI=1S/C18H28N2O6/c1-3-4-8-12(18(23)24-2)20-11-13-25-14(15(26-13)17(20)22)16(21)19-9-6-5-7-10-19/h12-15H,3-11H2,1-2H3/t12-,13-,14+,15-/m0/s1
InChIKey
KZTYOOZUPFWBFT-XQLPTFJDSA-N
Compound name
methyl (2S)-2-[(1S,5S,7R)-2-oxo-7-(piperidine-1-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-3-yl]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.19473 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.20201 187.9
[M+Na]+ 391.18395 189.5
[M-H]- 367.18745 190.3
[M+NH4]+ 386.22855 197.3
[M+K]+ 407.15789 190.3
[M+H-H2O]+ 351.19199 180.0
[M+HCOO]- 413.19293 195.1
[M+CH3COO]- 427.20858 216.6
[M+Na-2H]- 389.16940 184.6
[M]+ 368.19418 187.7
[M]- 368.19528 187.7
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.