CID 501392

N-septyl-dgj

Structural Information

Molecular Formula
C13H27NO4
SMILES
CCCCCCCN1C[C@@H]([C@H]([C@H]([C@H]1CO)O)O)O
InChI
InChI=1S/C13H27NO4/c1-2-3-4-5-6-7-14-8-11(16)13(18)12(17)10(14)9-15/h10-13,15-18H,2-9H2,1H3/t10-,11+,12+,13-/m1/s1
InChIKey
MBQCNYZEYQQTEE-MROQNXINSA-N
Compound name
(2R,3S,4R,5S)-1-heptyl-2-(hydroxymethyl)piperidine-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

261.194 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.20128 165.2
[M+Na]+ 284.18322 169.5
[M-H]- 260.18672 161.1
[M+NH4]+ 279.22782 178.5
[M+K]+ 300.15716 165.9
[M+H-H2O]+ 244.19126 159.1
[M+HCOO]- 306.19220 177.4
[M+CH3COO]- 320.20785 190.3
[M+Na-2H]- 282.16867 163.6
[M]+ 261.19345 162.7
[M]- 261.19455 162.7
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