CID 3009242

Schembl3860798

Structural Information

Molecular Formula
C25H32O7
SMILES
CCCCCCCCCC(=O)O[C@H]1CC2=C(C=C(C=C2O[C@@H]1C3=CC(=C(C=C3)O)O)O)O
InChI
InChI=1S/C25H32O7/c1-2-3-4-5-6-7-8-9-24(30)31-23-15-18-20(28)13-17(26)14-22(18)32-25(23)16-10-11-19(27)21(29)12-16/h10-14,23,25-29H,2-9,15H2,1H3/t23-,25+/m0/s1
InChIKey
MIEAEXDOVNYXAR-UKILVPOCSA-N
Compound name
[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

444.2148 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.22208 208.8
[M+Na]+ 467.20402 212.4
[M-H]- 443.20752 210.8
[M+NH4]+ 462.24862 214.9
[M+K]+ 483.17796 208.9
[M+H-H2O]+ 427.21206 199.9
[M+HCOO]- 489.21300 219.4
[M+CH3COO]- 503.22865 226.3
[M+Na-2H]- 465.18947 206.4
[M]+ 444.21425 211.9
[M]- 444.21535 211.9
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