CID 102139104

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

Structural Information

Molecular Formula
C21H26O7
SMILES
COC1=CC(=CC(=C1O)O)C2CC(CC(O2)CCC3=CC(=C(C=C3)O)OC)O
InChI
InChI=1S/C21H26O7/c1-26-19-7-12(4-6-16(19)23)3-5-15-10-14(22)11-18(28-15)13-8-17(24)21(25)20(9-13)27-2/h4,6-9,14-15,18,22-25H,3,5,10-11H2,1-2H3
InChIKey
YYPVGAJJYQQFMX-UHFFFAOYSA-N
Compound name
5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

390.16785 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.17513 193.4
[M+Na]+ 413.15707 205.4
[M+NH4]+ 408.20167 198.3
[M+K]+ 429.13101 200.8
[M-H]- 389.16057 197.8
[M+Na-2H]- 411.14252 197.1
[M]+ 390.16730 196.2
[M]- 390.16840 196.2
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

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