CID 3794292

7-hydroxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one

Structural Information

Molecular Formula
C21H22O9
SMILES
C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O
InChI
InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2
InChIKey
DEMKZLAVQYISIA-UHFFFAOYSA-N
Compound name
7-hydroxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

256
References

3506
Patents

418.12637 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.13365 195.5
[M+Na]+ 441.11559 200.4
[M-H]- 417.11909 201.0
[M+NH4]+ 436.16019 200.3
[M+K]+ 457.08953 199.5
[M+H-H2O]+ 401.12363 186.5
[M+HCOO]- 463.12457 203.2
[M+CH3COO]- 477.14022 219.0
[M+Na-2H]- 439.10104 195.2
[M]+ 418.12582 194.2
[M]- 418.12692 194.2
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