CID 345839

7461-72-5

Structural Information

Molecular Formula

C₂₂H₂₂O₁₀

SMILES

CC(=O)OC1=CC(=C(C=C1C2=CC(=C(C=C2OC(=O)C)OC)OC(=O)C)OC(=O)C)OC

InChI

InChI=1S/C22H22O10/c1-11(23)29-17-9-19(27-5)21(31-13(3)25)7-15(17)16-8-22(32-14(4)26)20(28-6)10-18(16)30-12(2)24/h7-10H,1-6H3

InChIKey

QBGAHSSWDUWJMX-UHFFFAOYSA-N

Compound name

[4-acetyloxy-2-(2,5-diacetyloxy-4-methoxyphenyl)-5-methoxyphenyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 1
Patents: 446.1213 Da
Monoisotopic Mass: 2.5
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]+	447.128576	194.5
[M+Na]+	469.110518	201.4
[M-H]-	445.114024	201.9
[M+NH4]+	464.155123	203.5
[M+K]+	485.084458	203.4
[M+H-H2O]+	429.118560	185.6
[M+HCOO]-	491.119501	214.7
[M+CH3COO]-	505.135151	232.5
[M+Na-2H]-	467.095966	191.1
[M]+	446.12075142	207.6
[M]-	446.12184858	207.6

Literature stripe

literature stripe

Patent stripe

patents stripe