CID 436138

Icacenone

Structural Information

Molecular Formula
C18H18O7
SMILES
C1C2C(CC(=O)C3=C2OC=C3)C45CC(C(C6C4C1OC6=O)(OC5)O)O
InChI
InChI=1S/C18H18O7/c19-10-4-9-8(15-7(10)1-2-23-15)3-11-13-14(16(21)25-11)18(22)12(20)5-17(9,13)6-24-18/h1-2,8-9,11-14,20,22H,3-6H2
InChIKey
HRFDAMLQNPGNEH-UHFFFAOYSA-N
Compound name
16,20-dihydroxy-8,13,17-trioxahexacyclo[14.2.2.11,12.02,10.05,9.015,21]henicosa-5(9),6-diene-4,14-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.10526 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.11254 159.8
[M+Na]+ 369.09448 165.4
[M-H]- 345.09798 161.2
[M+NH4]+ 364.13908 181.2
[M+K]+ 385.06842 163.6
[M+H-H2O]+ 329.10252 154.4
[M+HCOO]- 391.10346 159.9
[M+CH3COO]- 405.11911 168.6
[M+Na-2H]- 367.07993 166.6
[M]+ 346.10471 162.6
[M]- 346.10581 162.6
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.