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
2
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]+ 369.096876 178.6
[M+Na]+ 391.078818 190.1
[M-H]- 367.082324 187.6
[M+NH4]+ 386.123423 194.3
[M+K]+ 407.052758 190.0
[M+H-H2O]+ 351.086860 171.6
[M+HCOO]- 413.087801 192.8
[M+CH3COO]- 427.103451 190.7
[M+Na-2H]- 389.064266 186.7
[M]+ 368.08905142 187.2
[M]- 368.09014858 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.