CID 129903128

(3r)-3-[(3,4-dihydroxyphenyl)methyl]chromane-3,4,4,7-tetrol

Structural Information

Molecular Formula
C16H16O7
SMILES
C1[C@@](C(C2=C(O1)C=C(C=C2)O)(O)O)(CC3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C16H16O7/c17-10-2-3-11-14(6-10)23-8-15(20,16(11,21)22)7-9-1-4-12(18)13(19)5-9/h1-6,17-22H,7-8H2/t15-/m1/s1
InChIKey
IRWHWZWTORCHRF-OAHLLOKOSA-N
Compound name
(3R)-3-[(3,4-dihydroxyphenyl)methyl]-2H-chromene-3,4,4,7-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.0896 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.09688 171.1
[M+Na]+ 343.07882 179.6
[M-H]- 319.08232 172.6
[M+NH4]+ 338.12342 185.2
[M+K]+ 359.05276 176.6
[M+H-H2O]+ 303.08686 165.5
[M+HCOO]- 365.08780 182.7
[M+CH3COO]- 379.10345 194.2
[M+Na-2H]- 341.06427 177.1
[M]+ 320.08905 170.2
[M]- 320.09015 170.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.