CID 5317435

Fustin

Structural Information

Molecular Formula
C15H12O6
SMILES
C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)O)O)O
InChI
InChI=1S/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H/t14-,15+/m0/s1
InChIKey
FNUPUYFWZXZMIE-LSDHHAIUSA-N
Compound name
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

25
References

67
Patents

288.0634 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.07068 161.0
[M+Na]+ 311.05262 169.9
[M-H]- 287.05612 165.1
[M+NH4]+ 306.09722 174.0
[M+K]+ 327.02656 166.8
[M+H-H2O]+ 271.06066 154.3
[M+HCOO]- 333.06160 176.1
[M+CH3COO]- 347.07725 194.1
[M+Na-2H]- 309.03807 164.8
[M]+ 288.06285 160.3
[M]- 288.06395 160.3
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