CID 9860102

(3r,4r,5r)-5-(hydroxymethyl)-1-(3-phenylpropyl)piperidine-3,4-diol

Structural Information

Molecular Formula
C15H23NO3
SMILES
C1[C@@H]([C@H]([C@@H](CN1CCCC2=CC=CC=C2)O)O)CO
InChI
InChI=1S/C15H23NO3/c17-11-13-9-16(10-14(18)15(13)19)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,13-15,17-19H,4,7-11H2/t13-,14-,15-/m1/s1
InChIKey
NKARZGURZMIRMA-RBSFLKMASA-N
Compound name
(3R,4R,5R)-5-(hydroxymethyl)-1-(3-phenylpropyl)piperidine-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

265.1678 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.17508 163.9
[M+Na]+ 288.15702 168.3
[M-H]- 264.16052 164.4
[M+NH4]+ 283.20162 177.1
[M+K]+ 304.13096 163.7
[M+H-H2O]+ 248.16506 156.3
[M+HCOO]- 310.16600 178.4
[M+CH3COO]- 324.18165 190.9
[M+Na-2H]- 286.14247 165.0
[M]+ 265.16725 159.5
[M]- 265.16835 159.5
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