CID 154699903

Ns00117627

Structural Information

Molecular Formula
C22H24O9
SMILES
COC1=CC(=CC(=C1)/C=C/C2=CC=C(C=C2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)OC
InChI
InChI=1S/C22H24O9/c1-28-15-9-13(10-16(11-15)29-2)4-3-12-5-7-14(8-6-12)30-22-19(25)17(23)18(24)20(31-22)21(26)27/h3-11,17-20,22-25H,1-2H3,(H,26,27)/b4-3+/t17-,18-,19+,20-,22?/m0/s1
InChIKey
QMAWHLGOYBNGRJ-GWOGNAIMSA-N
Compound name
(2S,3S,4S,5R)-6-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

432.14203 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.14931 198.7
[M+Na]+ 455.13125 203.3
[M-H]- 431.13475 203.9
[M+NH4]+ 450.17585 203.9
[M+K]+ 471.10519 201.9
[M+H-H2O]+ 415.13929 189.5
[M+HCOO]- 477.14023 211.1
[M+CH3COO]- 491.15588 222.2
[M+Na-2H]- 453.11670 196.0
[M]+ 432.14148 200.8
[M]- 432.14258 200.8
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.