CID 14312558

Phenethyl rutinoside

Structural Information

Molecular Formula

C₂₀H₃₀O₁₀

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=CC=C3)O)O)O)O)O)O

InChI

InChI=1S/C20H30O10/c1-10-13(21)15(23)17(25)20(29-10)28-9-12-14(22)16(24)18(26)19(30-12)27-8-7-11-5-3-2-4-6-11/h2-6,10,12-26H,7-9H2,1H3

InChIKey

OKUGUNDXBGUFPA-UHFFFAOYSA-N

Compound name

2-methyl-6-[[3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 7
Patents: 430.1839 Da
Monoisotopic Mass: -1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	431.191176	200.5
[M+Na]+	453.173118	202.6
[M-H]-	429.176624	203.0
[M+NH4]+	448.217723	203.3
[M+K]+	469.147058	202.7
[M+H-H2O]+	413.181160	191.9
[M+HCOO]-	475.182101	206.0
[M+CH3COO]-	489.197751	219.4
[M+Na-2H]-	451.158566	196.7
[M]+	430.18335142	199.1
[M]-	430.18444858	199.1

Literature stripe

literature stripe

Patent stripe

patents stripe