CID 451514

116265-56-6

Structural Information

Molecular Formula
C13H25NO5
SMILES
C[C@H]1[C@H]([C@H]([C@@H](CN1CCCCCC(=O)OC)O)O)O
InChI
InChI=1S/C13H25NO5/c1-9-12(17)13(18)10(15)8-14(9)7-5-3-4-6-11(16)19-2/h9-10,12-13,15,17-18H,3-8H2,1-2H3/t9-,10+,12+,13-/m0/s1
InChIKey
KQJNIIPZTFEXMR-YGNMPJRFSA-N
Compound name
methyl 6-[(2S,3R,4S,5R)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

275.17328 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.18056 165.7
[M+Na]+ 298.16250 170.4
[M-H]- 274.16600 163.2
[M+NH4]+ 293.20710 179.0
[M+K]+ 314.13644 168.2
[M+H-H2O]+ 258.17054 159.5
[M+HCOO]- 320.17148 178.9
[M+CH3COO]- 334.18713 194.4
[M+Na-2H]- 296.14795 163.6
[M]+ 275.17273 165.1
[M]- 275.17383 165.1
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

No patent data available for this compound.