CID 44259969

Pollenitin 8-acetate

Structural Information

Molecular Formula
C18H14O8
SMILES
CC(=O)OC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)OC
InChI
InChI=1S/C18H14O8/c1-8(19)25-17-12(24-2)7-11(21)13-14(22)15(23)16(26-18(13)17)9-3-5-10(20)6-4-9/h3-7,20-21,23H,1-2H3
InChIKey
ILFLUWBVDTWXDJ-UHFFFAOYSA-N
Compound name
[3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-8-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.06888 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.07616 176.9
[M+Na]+ 381.05810 187.0
[M-H]- 357.06160 183.0
[M+NH4]+ 376.10270 187.7
[M+K]+ 397.03204 185.8
[M+H-H2O]+ 341.06614 168.9
[M+HCOO]- 403.06708 194.7
[M+CH3COO]- 417.08273 210.5
[M+Na-2H]- 379.04355 179.8
[M]+ 358.06833 183.5
[M]- 358.06943 183.5
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.