CID 78729

5026-65-3

Structural Information

Molecular Formula

C₂₃H₃₈O₅

SMILES

CCCCCCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O

InChI

InChI=1S/C23H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-23(27)19-17-20(24)22(26)21(25)18-19/h17-18,24-26H,2-16H2,1H3

InChIKey

TYCUSKFOGZNIBO-UHFFFAOYSA-N

Compound name

hexadecyl 3,4,5-trihydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 1298
Patents: 394.2719 Da
Monoisotopic Mass: 8.0
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]+	395.279176	201.7
[M+Na]+	417.261118	204.0
[M-H]-	393.264624	199.4
[M+NH4]+	412.305723	211.2
[M+K]+	433.235058	199.1
[M+H-H2O]+	377.269160	193.8
[M+HCOO]-	439.270101	217.1
[M+CH3COO]-	453.285751	218.8
[M+Na-2H]-	415.246566	197.8
[M]+	394.27135142	207.9
[M]-	394.27244858	207.9

Literature stripe

literature stripe

Patent stripe

patents stripe