CID 5319228

Malaccol

Structural Information

Molecular Formula
C20H16O7
SMILES
COC1=C(C=C2C(=C1)C3C(CO2)OC4=C(C3=O)C(=CC5=C4C=CO5)O)OC
InChI
InChI=1S/C20H16O7/c1-23-14-5-10-13(7-15(14)24-2)26-8-16-17(10)19(22)18-11(21)6-12-9(3-4-25-12)20(18)27-16/h3-7,16-17,21H,8H2,1-2H3
InChIKey
WEMVDFMZCALBHH-UHFFFAOYSA-N
Compound name
10-hydroxy-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaen-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

368.0896 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.09688 179.2
[M+Na]+ 391.07882 190.2
[M-H]- 367.08232 188.2
[M+NH4]+ 386.12342 193.1
[M+K]+ 407.05276 190.1
[M+H-H2O]+ 351.08686 172.5
[M+HCOO]- 413.08780 193.3
[M+CH3COO]- 427.10345 191.1
[M+Na-2H]- 389.06427 185.4
[M]+ 368.08905 187.7
[M]- 368.09015 187.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe