CID 5281603

Axillarin

Structural Information

Molecular Formula
C17H14O8
SMILES
COC1=C(C2=C(C=C1O)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C17H14O8/c1-23-16-10(20)6-11-12(13(16)21)14(22)17(24-2)15(25-11)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3
InChIKey
KIGVXRGRNLQNNI-UHFFFAOYSA-N
Compound name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

15
References

115
Patents

346.06888 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.07616 174.3
[M+Na]+ 369.05810 185.3
[M-H]- 345.06160 179.5
[M+NH4]+ 364.10270 185.3
[M+K]+ 385.03204 183.6
[M+H-H2O]+ 329.06614 166.7
[M+HCOO]- 391.06708 191.7
[M+CH3COO]- 405.08273 207.3
[M+Na-2H]- 367.04355 177.7
[M]+ 346.06833 180.7
[M]- 346.06943 180.7
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