CID 17860344

4beta-(2-aminoethylthio)catechin

Structural Information

Molecular Formula
C17H19NO6S
SMILES
C1=CC(=C(C=C1C2C(C(C3=C(C=C(C=C3O2)O)O)SCCN)O)O)O
InChI
InChI=1S/C17H19NO6S/c18-3-4-25-17-14-12(22)6-9(19)7-13(14)24-16(15(17)23)8-1-2-10(20)11(21)5-8/h1-2,5-7,15-17,19-23H,3-4,18H2
InChIKey
RTWGDOBXVVOEQF-UHFFFAOYSA-N
Compound name
4-(2-aminoethylsulfanyl)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

365.09332 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.100596 180.4
[M+Na]+ 388.082538 187.0
[M-H]- 364.086044 181.8
[M+NH4]+ 383.127143 189.5
[M+K]+ 404.056478 182.2
[M+H-H2O]+ 348.090580 173.7
[M+HCOO]- 410.091521 188.5
[M+CH3COO]- 424.107171 209.1
[M+Na-2H]- 386.067986 180.3
[M]+ 365.09277142 180.4
[M]- 365.09386858 180.4
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