CID 44567156

Tmeg

Structural Information

Molecular Formula
C23H22O13
SMILES
COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)O2)OC
InChI
InChI=1S/C23H22O13/c1-30-9-4-7-12-13-8(22(29)35-19(12)17(9)31-2)5-10(18(32-3)20(13)36-21(7)28)33-23-16(27)15(26)14(25)11(6-24)34-23/h4-5,11,14-16,23-27H,6H2,1-3H3/t11-,14-,15+,16-,23-/m1/s1
InChIKey
RKFCDGOVCBYSEW-AUUKWEANSA-N
Compound name
6,7,14-trimethoxy-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1616
Patents

506.10605 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.11333 214.9
[M+Na]+ 529.09527 223.3
[M-H]- 505.09877 221.2
[M+NH4]+ 524.13987 218.2
[M+K]+ 545.06921 227.9
[M+H-H2O]+ 489.10331 204.1
[M+HCOO]- 551.10425 222.7
[M+CH3COO]- 565.11990 245.0
[M+Na-2H]- 527.08072 218.5
[M]+ 506.10550 229.2
[M]- 506.10660 229.2
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.