CID 44257266

Petalostetin

Structural Information

Molecular Formula
C19H16O7
SMILES
COC1=C(C(=C2C(=C1)C(=O)C(=CO2)C3=CC4=C(C=C3)OCO4)OC)OC
InChI
InChI=1S/C19H16O7/c1-21-15-7-11-16(20)12(8-24-17(11)19(23-3)18(15)22-2)10-4-5-13-14(6-10)26-9-25-13/h4-8H,9H2,1-3H3
InChIKey
XTQARNACNLDAEQ-UHFFFAOYSA-N
Compound name
3-(1,3-benzodioxol-5-yl)-6,7,8-trimethoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.0896 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.09688 178.3
[M+Na]+ 379.07882 189.5
[M-H]- 355.08232 190.3
[M+NH4]+ 374.12342 191.4
[M+K]+ 395.05276 190.7
[M+H-H2O]+ 339.08686 171.3
[M+HCOO]- 401.08780 198.2
[M+CH3COO]- 415.10345 191.6
[M+Na-2H]- 377.06427 184.0
[M]+ 356.08905 189.5
[M]- 356.09015 189.5
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.