CID 12309899

Schembl22380698

Structural Information

Molecular Formula
C21H22O10
SMILES
C1C(OC2=C(C1=O)C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O
InChI
InChI=1S/C21H22O10/c22-8-17-18(26)19(27)20(28)21(31-17)29-10-2-3-11-13(24)7-15(30-16(11)6-10)9-1-4-12(23)14(25)5-9/h1-6,15,17-23,25-28H,7-8H2
InChIKey
AWENDZQUFCJISN-UHFFFAOYSA-N
Compound name
2-(3,4-dihydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

15
Patents

434.1213 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.12858 198.8
[M+Na]+ 457.11052 203.6
[M-H]- 433.11402 203.2
[M+NH4]+ 452.15512 202.3
[M+K]+ 473.08446 203.2
[M+H-H2O]+ 417.11856 189.9
[M+HCOO]- 479.11950 205.0
[M+CH3COO]- 493.13515 221.6
[M+Na-2H]- 455.09597 197.6
[M]+ 434.12075 197.8
[M]- 434.12185 197.8
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