CID 54714260

Gerberinol

Structural Information

Molecular Formula
C21H16O6
SMILES
CC1=C2C(=CC=C1)OC(=O)C(=C2O)CC3=C(C4=C(C=CC=C4OC3=O)C)O
InChI
InChI=1S/C21H16O6/c1-10-5-3-7-14-16(10)18(22)12(20(24)26-14)9-13-19(23)17-11(2)6-4-8-15(17)27-21(13)25/h3-8,22-23H,9H2,1-2H3
InChIKey
JUCUEMBIORWHSB-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[(4-hydroxy-5-methyl-2-oxochromen-3-yl)methyl]-5-methylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

364.0947 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.10198 182.7
[M+Na]+ 387.08392 201.8
[M+NH4]+ 382.12852 189.8
[M+K]+ 403.05786 194.6
[M-H]- 363.08742 190.0
[M+Na-2H]- 385.06937 189.1
[M]+ 364.09415 187.9
[M]- 364.09525 187.9
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