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]+ 267.19548 167.5
[M+Na]+ 289.17742 171.7
[M-H]- 265.18092 167.9
[M+NH4]+ 284.22202 181.9
[M+K]+ 305.15136 168.1
[M+H-H2O]+ 249.18546 161.9
[M+HCOO]- 311.18640 181.7
[M+CH3COO]- 325.20205 194.6
[M+Na-2H]- 287.16287 165.9
[M]+ 266.18765 165.1
[M]- 266.18875 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.