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

26
Patents

358.178 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.185276 186.7
[M+Na]+ 381.167218 191.5
[M-H]- 357.170724 187.7
[M+NH4]+ 376.211823 196.7
[M+K]+ 397.141158 186.0
[M+H-H2O]+ 341.175260 178.9
[M+HCOO]- 403.176201 202.7
[M+CH3COO]- 417.191851 208.7
[M+Na-2H]- 379.152666 185.2
[M]+ 358.17745142 188.2
[M]- 358.17854858 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

literature stripe

Patent stripe

patents stripe