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

7
Patents

365.09332 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.10060 182.0
[M+Na]+ 388.08254 192.4
[M+NH4]+ 383.12714 187.5
[M+K]+ 404.05648 186.9
[M-H]- 364.08604 185.1
[M+Na-2H]- 386.06799 183.7
[M]+ 365.09277 184.5
[M]- 365.09387 184.5
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