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]+ 431.20644 204.3
[M+Na]+ 453.18838 208.4
[M-H]- 429.19188 206.6
[M+NH4]+ 448.23298 211.1
[M+K]+ 469.16232 205.2
[M+H-H2O]+ 413.19642 195.7
[M+HCOO]- 475.19736 215.3
[M+CH3COO]- 489.21301 223.4
[M+Na-2H]- 451.17383 202.4
[M]+ 430.19861 207.2
[M]- 430.19971 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.