CID 16678087

Bnc-105p free acid

Structural Information

Molecular Formula

C₂₀H₂₁O₁₀P

SMILES

CC1=C(C2=C(O1)C(=C(C=C2)OC)OP(=O)(O)O)C(=O)C3=CC(=C(C(=C3)OC)OC)OC

InChI

InChI=1S/C20H21O10P/c1-10-16(17(21)11-8-14(26-3)19(28-5)15(9-11)27-4)12-6-7-13(25-2)20(18(12)29-10)30-31(22,23)24/h6-9H,1-5H3,(H2,22,23,24)

InChIKey

MYDHDVLPMRNDAZ-UHFFFAOYSA-N

Compound name

[6-methoxy-2-methyl-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl] dihydrogen phosphate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 9
References: 193
Patents: 452.08722 Da
Monoisotopic Mass: 2.3
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]+	453.094496	198.9
[M+Na]+	475.076438	207.4
[M-H]-	451.079944	205.2
[M+NH4]+	470.121043	208.5
[M+K]+	491.050378	209.2
[M+H-H2O]+	435.084480	189.4
[M+HCOO]-	497.085421	223.1
[M+CH3COO]-	511.101071	230.2
[M+Na-2H]-	473.061886	198.7
[M]+	452.08667142	212.9
[M]-	452.08776858	212.9

Literature stripe

literature stripe

Patent stripe

patents stripe