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

literature stripe

Patent stripe

patents stripe