CID 29986833

Trans-resveratrol 4'-sulfate

Structural Information

Molecular Formula
C14H12O6S
SMILES
C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)OS(=O)(=O)O
InChI
InChI=1S/C14H12O6S/c15-12-7-11(8-13(16)9-12)2-1-10-3-5-14(6-4-10)20-21(17,18)19/h1-9,15-16H,(H,17,18,19)/b2-1+
InChIKey
KOTTWDFKZULRPN-OWOJBTEDSA-N
Compound name
[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

49
Patents

308.03546 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.04274 165.5
[M+Na]+ 331.02468 173.7
[M-H]- 307.02818 168.9
[M+NH4]+ 326.06928 178.6
[M+K]+ 346.99862 168.6
[M+H-H2O]+ 291.03272 159.0
[M+HCOO]- 353.03366 180.3
[M+CH3COO]- 367.04931 192.3
[M+Na-2H]- 329.01013 168.7
[M]+ 308.03491 168.3
[M]- 308.03601 168.3
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