CID 44140145

Wigandol

Structural Information

Molecular Formula
C16H20O2
SMILES
C/C/1=C\CC2=C(C=CC(=C2C/C(=C\CC1)/C)O)O
InChI
InChI=1S/C16H20O2/c1-11-4-3-5-12(2)10-14-13(7-6-11)15(17)8-9-16(14)18/h5-6,8-9,17-18H,3-4,7,10H2,1-2H3/b11-6+,12-5-
InChIKey
UABYSSHJBWFDJU-CRLRQKJVSA-N
Compound name
(6E,10Z)-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.14633 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.153606 154.3
[M+Na]+ 267.135548 162.3
[M-H]- 243.139054 154.1
[M+NH4]+ 262.180153 169.7
[M+K]+ 283.109488 158.6
[M+H-H2O]+ 227.143590 152.0
[M+HCOO]- 289.144531 172.0
[M+CH3COO]- 303.160181 187.7
[M+Na-2H]- 265.120996 157.1
[M]+ 244.14578142 150.3
[M]- 244.14687858 150.3
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.