CID 71577012

Marlphenol e

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C(C2=CC(=C(C=C2)OC)O)[C@@H](C(CO)CO)C(=O)O)O

InChI

InChI=1S/C20H24O8/c1-27-16-5-3-11(7-14(16)23)18(19(20(25)26)13(9-21)10-22)12-4-6-17(28-2)15(24)8-12/h3-8,13,18-19,21-24H,9-10H2,1-2H3,(H,25,26)/t19-/m1/s1

InChIKey

IFHDZGDDZBOJCI-LJQANCHMSA-N

Compound name

(2S)-2-[bis(3-hydroxy-4-methoxyphenyl)methyl]-4-hydroxy-3-(hydroxymethyl)butanoic acid

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 4
Patents: 392.14713 Da
Monoisotopic Mass: 1.3
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]+	393.15441	189.1
[M+Na]+	415.13635	192.1
[M-H]-	391.13985	188.9
[M+NH4]+	410.18095	196.3
[M+K]+	431.11029	190.6
[M+H-H2O]+	375.14439	181.3
[M+HCOO]-	437.14533	201.4
[M+CH3COO]-	451.16098	213.7
[M+Na-2H]-	413.12180	184.6
[M]+	392.14658	190.9
[M]-	392.14768	190.9

Literature stripe

Patent stripe