CID 13888255

114590-44-2

Structural Information

Molecular Formula
C20H22O9
SMILES
C1C(C(OC2=CC(=CC(=C21)O)OC3C(C(CO3)(CO)O)O)C4=CC=C(C=C4)O)O
InChI
InChI=1S/C20H22O9/c21-8-20(26)9-27-19(18(20)25)28-12-5-14(23)13-7-15(24)17(29-16(13)6-12)10-1-3-11(22)4-2-10/h1-6,15,17-19,21-26H,7-9H2
InChIKey
BJBAEYMVZJJUEM-UHFFFAOYSA-N
Compound name
7-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,5-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

406.12637 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.13365 190.1
[M+Na]+ 429.11559 195.8
[M-H]- 405.11909 194.9
[M+NH4]+ 424.16019 198.7
[M+K]+ 445.08953 194.6
[M+H-H2O]+ 389.12363 183.9
[M+HCOO]- 451.12457 198.8
[M+CH3COO]- 465.14022 211.8
[M+Na-2H]- 427.10104 190.7
[M]+ 406.12582 189.9
[M]- 406.12692 189.9
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.