CID 3009236

[(2r,3r)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] nonanoate

Structural Information

Molecular Formula
C24H30O7
SMILES
CCCCCCCCC(=O)O[C@@H]1CC2=C(C=C(C=C2O[C@@H]1C3=CC(=C(C=C3)O)O)O)O
InChI
InChI=1S/C24H30O7/c1-2-3-4-5-6-7-8-23(29)30-22-14-17-19(27)12-16(25)13-21(17)31-24(22)15-9-10-18(26)20(28)11-15/h9-13,22,24-28H,2-8,14H2,1H3/t22-,24-/m1/s1
InChIKey
BEUFQCINEOMHBI-ISKFKSNPSA-N
Compound name
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] nonanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

430.19916 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.206436 204.3
[M+Na]+ 453.188378 208.4
[M-H]- 429.191884 206.6
[M+NH4]+ 448.232983 211.1
[M+K]+ 469.162318 205.2
[M+H-H2O]+ 413.196420 195.7
[M+HCOO]- 475.197361 215.3
[M+CH3COO]- 489.213011 223.4
[M+Na-2H]- 451.173826 202.4
[M]+ 430.19861142 207.2
[M]- 430.19970858 207.2
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

No patent data available for this compound.