CID 168114

23513-08-8

Structural Information

Molecular Formula

C₁₉H₃₀O₄

SMILES

CCCCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O

InChI

InChI=1S/C19H30O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h10,12-13,16,20,22H,3-9,11,14H2,1-2H3/t16-/m0/s1

InChIKey

BCIWKKMTBRYQJU-INIZCTEOSA-N

Compound name

(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 28
References: 742
Patents: 322.21442 Da
Monoisotopic Mass: 4.2
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]+	323.22170	181.6
[M+Na]+	345.20364	185.2
[M-H]-	321.20714	181.3
[M+NH4]+	340.24824	194.6
[M+K]+	361.17758	181.7
[M+H-H2O]+	305.21168	174.5
[M+HCOO]-	367.21262	198.8
[M+CH3COO]-	381.22827	207.5
[M+Na-2H]-	343.18909	179.6
[M]+	322.21387	185.9
[M]-	322.21497	185.9

Literature stripe

literature stripe

Patent stripe

patents stripe