CID 46937048

4-[(1s,2s,5s,9r)-5-(hydroxymethyl)-8,9-dimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

Structural Information

Molecular Formula
C17H24O3
SMILES
C[C@H]1CC[C@@]2(CO[C@@H]([C@H]1[C@H]2C)C3=CC=C(C=C3)O)CO
InChI
InChI=1S/C17H24O3/c1-11-7-8-17(9-18)10-20-16(15(11)12(17)2)13-3-5-14(19)6-4-13/h3-6,11-12,15-16,18-19H,7-10H2,1-2H3/t11-,12+,15+,16+,17-/m0/s1
InChIKey
YMSZEVAWRFDVQX-GHVWTTSJSA-N
Compound name
4-[(1R,2S,5S,8S,9R)-5-(hydroxymethyl)-8,9-dimethyl-3-oxabicyclo[3.3.1]nonan-2-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

276.17255 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.17983 165.7
[M+Na]+ 299.16177 171.5
[M-H]- 275.16527 169.3
[M+NH4]+ 294.20637 183.1
[M+K]+ 315.13571 168.5
[M+H-H2O]+ 259.16981 159.3
[M+HCOO]- 321.17075 177.9
[M+CH3COO]- 335.18640 197.2
[M+Na-2H]- 297.14722 169.6
[M]+ 276.17200 162.6
[M]- 276.17310 162.6
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