CID 104271

Isooctyl gallate

Structural Information

Molecular Formula

C₁₅H₂₂O₅

SMILES

CC(C)CCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O

InChI

InChI=1S/C15H22O5/c1-10(2)6-4-3-5-7-20-15(19)11-8-12(16)14(18)13(17)9-11/h8-10,16-18H,3-7H2,1-2H3

InChIKey

GJCYPSBOSGWHEO-UHFFFAOYSA-N

Compound name

6-methylheptyl 3,4,5-trihydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 71
Patents: 282.14673 Da
Monoisotopic Mass: 4.0
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]+	283.154006	166.0
[M+Na]+	305.135948	171.8
[M-H]-	281.139454	165.5
[M+NH4]+	300.180553	180.2
[M+K]+	321.109888	169.2
[M+H-H2O]+	265.143990	160.0
[M+HCOO]-	327.144931	183.3
[M+CH3COO]-	341.160581	196.0
[M+Na-2H]-	303.121396	165.1
[M]+	282.14618142	168.8
[M]-	282.14727858	168.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe