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 180.4
[M+Na]+ 388.08254 187.0
[M-H]- 364.08604 181.8
[M+NH4]+ 383.12714 189.5
[M+K]+ 404.05648 182.2
[M+H-H2O]+ 348.09058 173.7
[M+HCOO]- 410.09152 188.5
[M+CH3COO]- 424.10717 209.1
[M+Na-2H]- 386.06799 180.3
[M]+ 365.09277 180.4
[M]- 365.09387 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