CID 44259970

Pollenitin 8-butyrate

Structural Information

Molecular Formula
C20H18O8
SMILES
CCCC(=O)OC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)OC
InChI
InChI=1S/C20H18O8/c1-3-4-14(23)27-19-13(26-2)9-12(22)15-16(24)17(25)18(28-20(15)19)10-5-7-11(21)8-6-10/h5-9,21-22,25H,3-4H2,1-2H3
InChIKey
CUVUBURTEQFLLZ-UHFFFAOYSA-N
Compound name
[3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-8-yl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.10016 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.10744 186.2
[M+Na]+ 409.08938 195.4
[M-H]- 385.09288 191.9
[M+NH4]+ 404.13398 195.8
[M+K]+ 425.06332 193.8
[M+H-H2O]+ 369.09742 177.8
[M+HCOO]- 431.09836 203.2
[M+CH3COO]- 445.11401 216.3
[M+Na-2H]- 407.07483 188.0
[M]+ 386.09961 193.5
[M]- 386.10071 193.5
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.