CID 6857699

4-[(1s,2s,5s)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

Structural Information

Molecular Formula
C18H24O3
SMILES
C[C@H]1C=C([C@@H]2[C@@H]([C@]1(CO[C@@H]2C3=CC=C(C=C3)O)CO)C)C
InChI
InChI=1S/C18H24O3/c1-11-8-12(2)18(9-19)10-21-17(16(11)13(18)3)14-4-6-15(20)7-5-14/h4-8,12-13,16-17,19-20H,9-10H2,1-3H3/t12-,13-,16+,17+,18-/m0/s1
InChIKey
DTZWKYVREFMAJA-QXWBOSQLSA-N
Compound name
4-[(1S,2S,5S,6S,9S)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

288.17255 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.17983 168.8
[M+Na]+ 311.16177 176.1
[M-H]- 287.16527 173.0
[M+NH4]+ 306.20637 186.1
[M+K]+ 327.13571 172.8
[M+H-H2O]+ 271.16981 162.4
[M+HCOO]- 333.17075 182.1
[M+CH3COO]- 347.18640 201.1
[M+Na-2H]- 309.14722 172.5
[M]+ 288.17200 167.9
[M]- 288.17310 167.9
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