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

literature stripe

Patent stripe

patents stripe