CID 6476721

(4s,5z,6s)-4-[2-[2-(3,4-dihydroxyphenyl)-2-ethoxy-ethoxy]-2-oxo-ethyl]-5-ethylidene-6-[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4h-pyran-3-carboxylic acid

Structural Information

Molecular Formula
C26H34O14
SMILES
CCOC(COC(=O)C[C@@H]\1C(=CO[C@H](/C1=C\C)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C26H34O14/c1-3-13-14(8-20(30)37-11-19(36-4-2)12-5-6-16(28)17(29)7-12)15(24(34)35)10-38-25(13)40-26-23(33)22(32)21(31)18(9-27)39-26/h3,5-7,10,14,18-19,21-23,25-29,31-33H,4,8-9,11H2,1-2H3,(H,34,35)/b13-3-/t14-,18+,19?,21+,22-,23+,25-,26?/m0/s1
InChIKey
FLJQUNOIHGJLJL-RTYBPYBCSA-N
Compound name
(4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)-2-ethoxyethoxy]-2-oxoethyl]-5-ethylidene-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

570.1949 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.20218 230.6
[M+Na]+ 593.18412 232.3
[M-H]- 569.18762 227.2
[M+NH4]+ 588.22872 231.2
[M+K]+ 609.15806 226.6
[M+H-H2O]+ 553.19216 218.0
[M+HCOO]- 615.19310 233.3
[M+CH3COO]- 629.20875 247.6
[M+Na-2H]- 591.16957 253.7
[M]+ 570.19435 238.7
[M]- 570.19545 238.7
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.