CID 21637667

Apulein

Structural Information

Molecular Formula
C20H20O9
SMILES
COC1=C(C=C(C(=C1)O)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC)O
InChI
InChI=1S/C20H20O9/c1-24-12-7-10(21)9(6-11(12)22)17-20(28-5)16(23)15-13(29-17)8-14(25-2)18(26-3)19(15)27-4/h6-8,21-22H,1-5H3
InChIKey
GSDPDMPAMXKDMZ-UHFFFAOYSA-N
Compound name
2-(2,5-dihydroxy-4-methoxyphenyl)-3,5,6,7-tetramethoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

404.11072 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.11800 189.4
[M+Na]+ 427.09994 200.3
[M-H]- 403.10344 197.1
[M+NH4]+ 422.14454 199.5
[M+K]+ 443.07388 200.7
[M+H-H2O]+ 387.10798 180.5
[M+HCOO]- 449.10892 208.7
[M+CH3COO]- 463.12457 223.9
[M+Na-2H]- 425.08539 191.7
[M]+ 404.11017 202.1
[M]- 404.11127 202.1
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