CID 21721935

Haplopappin

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
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

patents stripe