CID 12767034

(3-(2-clph)2-propenyl)dnj

Structural Information

Molecular Formula
C15H20ClNO4
SMILES
C1[C@@H]([C@H]([C@@H]([C@H](N1C/C=C/C2=CC=CC=C2Cl)CO)O)O)O
InChI
InChI=1S/C15H20ClNO4/c16-11-6-2-1-4-10(11)5-3-7-17-8-13(19)15(21)14(20)12(17)9-18/h1-6,12-15,18-21H,7-9H2/b5-3+/t12-,13+,14-,15-/m1/s1
InChIKey
CSXJNIFSZKLNQD-ARSSLNMHSA-N
Compound name
(2R,3R,4R,5S)-1-[(E)-3-(2-chlorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.1081 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.11538 171.3
[M+Na]+ 336.09732 178.0
[M-H]- 312.10082 171.1
[M+NH4]+ 331.14192 183.2
[M+K]+ 352.07126 171.2
[M+H-H2O]+ 296.10536 165.2
[M+HCOO]- 358.10630 180.1
[M+CH3COO]- 372.12195 195.9
[M+Na-2H]- 334.08277 170.2
[M]+ 313.10755 168.7
[M]- 313.10865 168.7
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

No patent data available for this compound.