CID 124202088

(-)-epicatechin sulfate

Structural Information

Molecular Formula
C15H14O9S
SMILES
C1[C@H](C(OC2=C1C=C(C=C2O)O)C3=CC(=C(C=C3)O)O)OS(=O)(=O)O
InChI
InChI=1S/C15H14O9S/c16-9-3-8-5-13(24-25(20,21)22)15(23-14(8)12(19)6-9)7-1-2-10(17)11(18)4-7/h1-4,6,13,15-19H,5H2,(H,20,21,22)/t13-,15?/m1/s1
InChIKey
WTXWEAXATVSZQX-AFYYWNPRSA-N
Compound name
[(3R)-2-(3,4-dihydroxyphenyl)-6,8-dihydroxy-3,4-dihydro-2H-chromen-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

370.03586 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.04314 175.0
[M+Na]+ 393.02508 182.1
[M-H]- 369.02858 177.1
[M+NH4]+ 388.06968 183.7
[M+K]+ 408.99902 179.9
[M+H-H2O]+ 353.03312 168.7
[M+HCOO]- 415.03406 182.7
[M+CH3COO]- 429.04971 203.5
[M+Na-2H]- 391.01053 179.0
[M]+ 370.03531 177.9
[M]- 370.03641 177.9
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

patents stripe