CID 181856

2,3-dihydroononin

Structural Information

Molecular Formula
C22H24O9
SMILES
COC1=CC=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C22H24O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,15,17,19-23,25-27H,9-10H2,1H3/t15?,17-,19-,20+,21-,22-/m1/s1
InChIKey
HFGKWDADYLJTEW-KTTVMXGCSA-N
Compound name
3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-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

0
References

0
Patents

432.14203 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.14931 199.6
[M+Na]+ 455.13125 204.4
[M-H]- 431.13475 206.2
[M+NH4]+ 450.17585 204.4
[M+K]+ 471.10519 204.1
[M+H-H2O]+ 415.13929 190.1
[M+HCOO]- 477.14023 208.4
[M+CH3COO]- 491.15588 223.7
[M+Na-2H]- 453.11670 199.1
[M]+ 432.14148 200.2
[M]- 432.14258 200.2
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.