CID 46855052

Trans-resveratrol 3,4'-disulfate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

22
Patents

387.99228 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.999556 182.1
[M+Na]+ 410.981498 188.8
[M-H]- 386.985004 184.3
[M+NH4]+ 406.026103 191.0
[M+K]+ 426.955438 183.5
[M+H-H2O]+ 370.989540 175.1
[M+HCOO]- 432.990481 190.7
[M+CH3COO]- 447.006131 203.0
[M+Na-2H]- 408.966946 186.5
[M]+ 387.99173142 187.4
[M]- 387.99282858 187.4
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

patents stripe