CID 57413075

Annullatin e

Structural Information

Molecular Formula

C₁₂H₁₈O₃

SMILES

CCCC[C@@H](C1=C(C(=CC=C1)O)CO)O

InChI

InChI=1S/C12H18O3/c1-2-3-6-11(14)9-5-4-7-12(15)10(9)8-13/h4-5,7,11,13-15H,2-3,6,8H2,1H3/t11-/m0/s1

InChIKey

PTXJXZCRKMFHHW-NSHDSACASA-N

Compound name

2-(hydroxymethyl)-3-[(1S)-1-hydroxypentyl]phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 210.1256 Da
Monoisotopic Mass: 2.2
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]+	211.132876	148.5
[M+Na]+	233.114818	154.8
[M-H]-	209.118324	148.0
[M+NH4]+	228.159423	165.6
[M+K]+	249.088758	151.6
[M+H-H2O]+	193.122860	143.1
[M+HCOO]-	255.123801	167.1
[M+CH3COO]-	269.139451	181.9
[M+Na-2H]-	231.100266	150.9
[M]+	210.12505142	148.3
[M]-	210.12614858	148.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.