CID 163001

Malabaricone b

Structural Information

Molecular Formula
C21H26O4
SMILES
C1=CC(=C(C(=C1)O)C(=O)CCCCCCCCC2=CC=C(C=C2)O)O
InChI
InChI=1S/C21H26O4/c22-17-14-12-16(13-15-17)8-5-3-1-2-4-6-9-18(23)21-19(24)10-7-11-20(21)25/h7,10-15,22,24-25H,1-6,8-9H2
InChIKey
KOAPDMKKECXPHX-UHFFFAOYSA-N
Compound name
1-(2,6-dihydroxyphenyl)-9-(4-hydroxyphenyl)nonan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

2
Patents

342.1831 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.19038 184.0
[M+Na]+ 365.17232 188.5
[M-H]- 341.17582 185.9
[M+NH4]+ 360.21692 195.2
[M+K]+ 381.14626 182.9
[M+H-H2O]+ 325.18036 175.9
[M+HCOO]- 387.18130 201.3
[M+CH3COO]- 401.19695 207.4
[M+Na-2H]- 363.15777 183.5
[M]+ 342.18255 185.4
[M]- 342.18365 185.4
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.