CID 29986831

Trans resveratrol-3,5-disulfate

Structural Information

Molecular Formula
C14H12O9S2
SMILES
C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)OS(=O)(=O)O)OS(=O)(=O)O)O
InChI
InChI=1S/C14H12O9S2/c15-12-5-3-10(4-6-12)1-2-11-7-13(22-24(16,17)18)9-14(8-11)23-25(19,20)21/h1-9,15H,(H,16,17,18)(H,19,20,21)/b2-1+
InChIKey
AUJFEUYHBMJMOQ-OWOJBTEDSA-N
Compound name
[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-sulfooxyphenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

387.99228 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.99956 183.1
[M+Na]+ 410.98150 191.7
[M+NH4]+ 406.02610 185.9
[M+K]+ 426.95544 186.5
[M-H]- 386.98500 180.9
[M+Na-2H]- 408.96695 186.3
[M]+ 387.99173 184.2
[M]- 387.99283 184.2
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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