CID 503980

Schembl23996603

Structural Information

Molecular Formula
C16H25NO4
SMILES
C1[C@@H]([C@H]([C@@H]([C@H](N1CCCCC2=CC=CC=C2)CO)O)O)O
InChI
InChI=1S/C16H25NO4/c18-11-13-15(20)16(21)14(19)10-17(13)9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,13-16,18-21H,4-5,8-11H2/t13-,14+,15-,16-/m1/s1
InChIKey
CMXXOCMJVYQVOI-QKPAOTATSA-N
Compound name
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-(4-phenylbutyl)piperidine-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

295.17834 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.18562 171.5
[M+Na]+ 318.16756 175.8
[M-H]- 294.17106 170.8
[M+NH4]+ 313.21216 182.9
[M+K]+ 334.14150 170.9
[M+H-H2O]+ 278.17560 164.0
[M+HCOO]- 340.17654 184.2
[M+CH3COO]- 354.19219 195.2
[M+Na-2H]- 316.15301 171.0
[M]+ 295.17779 167.5
[M]- 295.17889 167.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.