CID 5317599

Dtxsid60873732

Structural Information

Molecular Formula

C₂₃H₃₈O₄

SMILES

CCCCCCCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O

InChI

InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-17,20,24,26H,3-13,15,18H2,1-2H3

InChIKey

HQXJXOYLPWCMGL-UHFFFAOYSA-N

Compound name

5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hexadecan-3-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 99
Patents: 378.277 Da
Monoisotopic Mass: 6.4
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]+	379.284276	199.6
[M+Na]+	401.266218	201.4
[M-H]-	377.269724	198.4
[M+NH4]+	396.310823	210.2
[M+K]+	417.240158	197.1
[M+H-H2O]+	361.274260	191.7
[M+HCOO]-	423.275201	215.4
[M+CH3COO]-	437.290851	219.3
[M+Na-2H]-	399.251666	195.5
[M]+	378.27645142	205.4
[M]-	378.27754858	205.4

Literature stripe

literature stripe

Patent stripe

patents stripe