CID 169502269

5-hydroxytapentadol

Structural Information

Molecular Formula
C14H23NO2
SMILES
CC[C@@H](C1=CC(=CC(=C1)O)O)[C@@H](C)CN(C)C
InChI
InChI=1S/C14H23NO2/c1-5-14(10(2)9-15(3)4)11-6-12(16)8-13(17)7-11/h6-8,10,14,16-17H,5,9H2,1-4H3/t10-,14+/m0/s1
InChIKey
ZIJVBZKEONXFCA-IINYFYTJSA-N
Compound name
5-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

237.17288 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.18016 158.2
[M+Na]+ 260.16210 163.2
[M-H]- 236.16560 160.3
[M+NH4]+ 255.20670 175.2
[M+K]+ 276.13604 161.7
[M+H-H2O]+ 220.17014 151.9
[M+HCOO]- 282.17108 178.0
[M+CH3COO]- 296.18673 197.8
[M+Na-2H]- 258.14755 158.3
[M]+ 237.17233 159.0
[M]- 237.17343 159.0
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.