CID 475542

Schembl12858827

Structural Information

Molecular Formula
C13H27NO7
SMILES
COCCOCCOCCN1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O
InChI
InChI=1S/C13H27NO7/c1-19-4-5-21-7-6-20-3-2-14-8-11(16)13(18)12(17)10(14)9-15/h10-13,15-18H,2-9H2,1H3/t10-,11+,12-,13-/m1/s1
InChIKey
FZQAWBKRKNDCMK-YVECIDJPSA-N
Compound name
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperidine-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

309.17874 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.18602 170.9
[M+Na]+ 332.16796 174.5
[M-H]- 308.17146 166.6
[M+NH4]+ 327.21256 181.8
[M+K]+ 348.14190 172.9
[M+H-H2O]+ 292.17600 163.9
[M+HCOO]- 354.17694 183.6
[M+CH3COO]- 368.19259 197.2
[M+Na-2H]- 330.15341 169.9
[M]+ 309.17819 172.8
[M]- 309.17929 172.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe