CID 3009234

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

Structural Information

Molecular Formula
C22H26O7
SMILES
CCCCCCC(=O)O[C@@H]1CC2=C(C=C(C=C2O[C@@H]1C3=CC(=C(C=C3)O)O)O)O
InChI
InChI=1S/C22H26O7/c1-2-3-4-5-6-21(27)28-20-12-15-17(25)10-14(23)11-19(15)29-22(20)13-7-8-16(24)18(26)9-13/h7-11,20,22-26H,2-6,12H2,1H3/t20-,22-/m1/s1
InChIKey
IZCMMYSGRYNONC-IFMALSPDSA-N
Compound name
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

402.16785 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.17513 195.4
[M+Na]+ 425.15707 200.5
[M-H]- 401.16057 198.1
[M+NH4]+ 420.20167 203.4
[M+K]+ 441.13101 197.6
[M+H-H2O]+ 385.16511 187.2
[M+HCOO]- 447.16605 207.1
[M+CH3COO]- 461.18170 217.6
[M+Na-2H]- 423.14252 194.6
[M]+ 402.16730 197.6
[M]- 402.16840 197.6
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.