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]+ 347.112536 159.8
[M+Na]+ 369.094478 165.4
[M-H]- 345.097984 161.2
[M+NH4]+ 364.139083 181.2
[M+K]+ 385.068418 163.6
[M+H-H2O]+ 329.102520 154.4
[M+HCOO]- 391.103461 159.9
[M+CH3COO]- 405.119111 168.6
[M+Na-2H]- 367.079926 166.6
[M]+ 346.10471142 162.6
[M]- 346.10580858 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.