CID 6475031

Chembl3084806

Structural Information

Molecular Formula
C11H23NO5
SMILES
CCCCN1[C@@H]([C@H](C([C@H]([C@H]1CO)O)O)O)CO
InChI
InChI=1S/C11H23NO5/c1-2-3-4-12-7(5-13)9(15)11(17)10(16)8(12)6-14/h7-11,13-17H,2-6H2,1H3/t7-,8-,9-,10+,11?/m1/s1
InChIKey
ZQVLWTTWYIVORB-UZJMVKBUSA-N
Compound name
(2R,3S,5R,6R)-1-butyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

249.15762 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.16490 159.4
[M+Na]+ 272.14684 164.9
[M-H]- 248.15034 154.7
[M+NH4]+ 267.19144 172.7
[M+K]+ 288.12078 161.6
[M+H-H2O]+ 232.15488 154.0
[M+HCOO]- 294.15582 170.9
[M+CH3COO]- 308.17147 185.8
[M+Na-2H]- 270.13229 157.7
[M]+ 249.15707 156.2
[M]- 249.15817 156.2
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