CID 131752590

2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Structural Information

Molecular Formula
C20H30O11
SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OCCC3=CC=C(C=C3)O)CO)O)O)O)O)O
InChI
InChI=1S/C20H30O11/c1-9-13(23)15(25)17(27)19(29-9)31-18-16(26)14(24)12(8-21)30-20(18)28-7-6-10-2-4-11(22)5-3-10/h2-5,9,12-27H,6-8H2,1H3
InChIKey
BMZAMCOQJLZXCY-UHFFFAOYSA-N
Compound name
2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.1788 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.186076 203.4
[M+Na]+ 469.168018 205.5
[M-H]- 445.171524 204.9
[M+NH4]+ 464.212623 205.0
[M+K]+ 485.141958 206.0
[M+H-H2O]+ 429.176060 194.8
[M+HCOO]- 491.177001 207.4
[M+CH3COO]- 505.192651 222.1
[M+Na-2H]- 467.153466 198.9
[M]+ 446.17825142 202.3
[M]- 446.17934858 202.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.