CID 44259574

Haplopappin a

Structural Information

Molecular Formula
C25H22O7
SMILES
CC(C1=CC=C(C=C1)O)C2=C(C=C(C3=C2OC(=C(C3=O)O)C4=CC=C(C=C4)OC)O)OC
InChI
InChI=1S/C25H22O7/c1-13(14-4-8-16(26)9-5-14)20-19(31-3)12-18(27)21-22(28)23(29)24(32-25(20)21)15-6-10-17(30-2)11-7-15/h4-13,26-27,29H,1-3H3
InChIKey
FHPVJDIAUBFEDI-UHFFFAOYSA-N
Compound name
3,5-dihydroxy-8-[1-(4-hydroxyphenyl)ethyl]-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.13657 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.14385 203.6
[M+Na]+ 457.12579 212.3
[M-H]- 433.12929 212.4
[M+NH4]+ 452.17039 210.8
[M+K]+ 473.09973 209.7
[M+H-H2O]+ 417.13383 193.5
[M+HCOO]- 479.13477 219.5
[M+CH3COO]- 493.15042 227.8
[M+Na-2H]- 455.11124 204.0
[M]+ 434.13602 209.4
[M]- 434.13712 209.4
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.