CID 61253

Octyl gallate

Structural Information

Molecular Formula

C₁₅H₂₂O₅

SMILES

CCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O

InChI

InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3

InChIKey

NRPKURNSADTHLJ-UHFFFAOYSA-N

Compound name

octyl 3,4,5-trihydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 153
References: 10965
Patents: 282.14673 Da
Monoisotopic Mass: 3.7
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]+	283.154006	165.9
[M+Na]+	305.135948	171.9
[M-H]-	281.139454	165.3
[M+NH4]+	300.180553	180.2
[M+K]+	321.109888	168.7
[M+H-H2O]+	265.143990	159.7
[M+HCOO]-	327.144931	184.2
[M+CH3COO]-	341.160581	195.1
[M+Na-2H]-	303.121396	166.2
[M]+	282.14618142	169.3
[M]-	282.14727858	169.3

Literature stripe

literature stripe

Patent stripe

patents stripe