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

7
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

literature stripe

Patent stripe

patents stripe