CID 100313

Malabaricone c

Structural Information

Molecular Formula
C21H26O5
SMILES
C1=CC(=C(C(=C1)O)C(=O)CCCCCCCCC2=CC(=C(C=C2)O)O)O
InChI
InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2
InChIKey
HCOZRFYGIFMIEX-UHFFFAOYSA-N
Compound name
1-(2,6-dihydroxyphenyl)-9-(3,4-dihydroxyphenyl)nonan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

30
References

25
Patents

358.178 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.18528 186.7
[M+Na]+ 381.16722 191.5
[M-H]- 357.17072 187.7
[M+NH4]+ 376.21182 196.7
[M+K]+ 397.14116 186.0
[M+H-H2O]+ 341.17526 178.9
[M+HCOO]- 403.17620 202.7
[M+CH3COO]- 417.19185 208.7
[M+Na-2H]- 379.15267 185.2
[M]+ 358.17745 188.2
[M]- 358.17855 188.2
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.