CID 12308984

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one

Structural Information

Molecular Formula
C21H22O10
SMILES
CC1C(C(C(C(O1)OC2=CC(=C3C(=O)CC(OC3=C2)C4=CC(=C(C=C4)O)O)O)O)O)O
InChI
InChI=1S/C21H22O10/c1-8-18(26)19(27)20(28)21(29-8)30-10-5-13(24)17-14(25)7-15(31-16(17)6-10)9-2-3-11(22)12(23)4-9/h2-6,8,15,18-24,26-28H,7H2,1H3
InChIKey
JMVXRLMOIOTWSB-UHFFFAOYSA-N
Compound name
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

434.1213 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.12858 200.0
[M+Na]+ 457.11052 205.7
[M-H]- 433.11402 204.8
[M+NH4]+ 452.15512 203.8
[M+K]+ 473.08446 205.4
[M+H-H2O]+ 417.11856 191.3
[M+HCOO]- 479.11950 206.1
[M+CH3COO]- 493.13515 223.2
[M+Na-2H]- 455.09597 198.1
[M]+ 434.12075 199.4
[M]- 434.12185 199.4
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.