CID 44611843

Resorcinol compound 18

Structural Information

Molecular Formula

C₁₈H₂₂O₅

SMILES

COC1=CC(=C(C(=C1)OC)CCCC2=C(C=C(C=C2)O)O)OC

InChI

InChI=1S/C18H22O5/c1-21-14-10-17(22-2)15(18(11-14)23-3)6-4-5-12-7-8-13(19)9-16(12)20/h7-11,19-20H,4-6H2,1-3H3

InChIKey

BLSIHFDETVSCHH-UHFFFAOYSA-N

Compound name

4-[3-(2,4,6-trimethoxyphenyl)propyl]benzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
Patents: 318.14673 Da
Monoisotopic Mass: 3.9
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]+	319.154006	173.5
[M+Na]+	341.135948	181.5
[M-H]-	317.139454	178.2
[M+NH4]+	336.180553	187.2
[M+K]+	357.109888	178.4
[M+H-H2O]+	301.143990	165.8
[M+HCOO]-	363.144931	194.4
[M+CH3COO]-	377.160581	205.4
[M+Na-2H]-	339.121396	175.1
[M]+	318.14618142	179.5
[M]-	318.14727858	179.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe