CID 131751038

(2s,4s,6s)-2-[2-(4-hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2h-pyran-4-yl 4-acetate

Structural Information

Molecular Formula
C23H28O8
SMILES
CC(=O)OC1CC(OC(C1)C2=CC(=C(C(=C2)OC)O)O)CCC3=CC(=C(C=C3)O)OC
InChI
InChI=1S/C23H28O8/c1-13(24)30-17-11-16(6-4-14-5-7-18(25)21(8-14)28-2)31-20(12-17)15-9-19(26)23(27)22(10-15)29-3/h5,7-10,16-17,20,25-27H,4,6,11-12H2,1-3H3
InChIKey
PCHXAHPLKORHMW-UHFFFAOYSA-N
Compound name
[2-(3,4-dihydroxy-5-methoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

432.1784 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.18568 202.0
[M+Na]+ 455.16762 206.6
[M-H]- 431.17112 208.4
[M+NH4]+ 450.21222 208.1
[M+K]+ 471.14156 205.5
[M+H-H2O]+ 415.17566 192.5
[M+HCOO]- 477.17660 215.2
[M+CH3COO]- 491.19225 225.1
[M+Na-2H]- 453.15307 198.9
[M]+ 432.17785 205.4
[M]- 432.17895 205.4
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.