CID 485522

Amaronol b

Structural Information

Molecular Formula
C16H14O8
SMILES
COC1=C(C=C(C=C1O)CC2(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
InChI
InChI=1S/C16H14O8/c1-23-14-10(19)2-7(3-11(14)20)6-16(22)15(21)13-9(18)4-8(17)5-12(13)24-16/h2-5,17-20,22H,6H2,1H3
InChIKey
YCDTYNVODFTPCZ-UHFFFAOYSA-N
Compound name
2-[(3,5-dihydroxy-4-methoxyphenyl)methyl]-2,4,6-trihydroxy-1-benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

334.06888 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.07616 169.8
[M+Na]+ 357.05810 179.9
[M-H]- 333.06160 173.5
[M+NH4]+ 352.10270 184.2
[M+K]+ 373.03204 177.5
[M+H-H2O]+ 317.06614 165.0
[M+HCOO]- 379.06708 185.4
[M+CH3COO]- 393.08273 200.2
[M+Na-2H]- 355.04355 172.6
[M]+ 334.06833 173.7
[M]- 334.06943 173.7
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