CID 44257408

12alpha-hydroxyerosone

Structural Information

Molecular Formula
C20H16O7
SMILES
COC1=C(C=C2C(=C1)C3(C(CO2)OC4=C(C3=O)C=C5C=COC5=C4)O)OC
InChI
InChI=1S/C20H16O7/c1-23-16-6-12-15(8-17(16)24-2)26-9-18-20(12,22)19(21)11-5-10-3-4-25-13(10)7-14(11)27-18/h3-8,18,22H,9H2,1-2H3
InChIKey
SXKFYDWIBCRCRI-UHFFFAOYSA-N
Compound name
13-hydroxy-16,17-dimethoxy-2,6,20-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

368.0896 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.09688 178.6
[M+Na]+ 391.07882 190.1
[M-H]- 367.08232 187.6
[M+NH4]+ 386.12342 194.3
[M+K]+ 407.05276 190.0
[M+H-H2O]+ 351.08686 171.6
[M+HCOO]- 413.08780 192.8
[M+CH3COO]- 427.10345 190.7
[M+Na-2H]- 389.06427 186.7
[M]+ 368.08905 187.2
[M]- 368.09015 187.2
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

No patent data available for this compound.