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]+ 447.18608 203.4
[M+Na]+ 469.16802 205.5
[M-H]- 445.17152 204.9
[M+NH4]+ 464.21262 205.0
[M+K]+ 485.14196 206.0
[M+H-H2O]+ 429.17606 194.8
[M+HCOO]- 491.17700 207.4
[M+CH3COO]- 505.19265 222.1
[M+Na-2H]- 467.15347 198.9
[M]+ 446.17825 202.3
[M]- 446.17935 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.