CID 163007352

Desmethylrestrictinol

Structural Information

Molecular Formula
C16H26O3
SMILES
CCC/C=C/C=C/C=C(\C)/[C@H]1[C@@H]([C@H]([C@H](CO1)C)O)O
InChI
InChI=1S/C16H26O3/c1-4-5-6-7-8-9-10-12(2)16-15(18)14(17)13(3)11-19-16/h6-10,13-18H,4-5,11H2,1-3H3/b7-6+,9-8+,12-10+/t13-,14-,15+,16-/m0/s1
InChIKey
SSDFRIQMXWLXBU-YCFYKKAQSA-N
Compound name
(2S,3R,4S,5S)-2-[(2E,4E,6E)-deca-2,4,6-trien-2-yl]-5-methyloxane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.1882 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.195476 167.5
[M+Na]+ 289.177418 171.7
[M-H]- 265.180924 167.9
[M+NH4]+ 284.222023 181.9
[M+K]+ 305.151358 168.1
[M+H-H2O]+ 249.185460 161.9
[M+HCOO]- 311.186401 181.7
[M+CH3COO]- 325.202051 194.6
[M+Na-2H]- 287.162866 165.9
[M]+ 266.18765142 165.1
[M]- 266.18874858 165.1
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.