PubChemLite - Bnc-105p free acid (C20H21O10P)

Structural Information

Molecular Formula

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

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]+	453.09450	198.9
[M+Na]+	475.07644	207.4
[M-H]-	451.07994	205.2
[M+NH4]+	470.12104	208.5
[M+K]+	491.05038	209.2
[M+H-H2O]+	435.08448	189.4
[M+HCOO]-	497.08542	223.1
[M+CH3COO]-	511.10107	230.2
[M+Na-2H]-	473.06189	198.7
[M]+	452.08667	212.9
[M]-	452.08777	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.09450

198.9

[M+Na]+

475.07644

207.4

[M-H]-

451.07994

205.2

[M+NH4]+

470.12104

208.5

[M+K]+

491.05038

209.2

[M+H-H2O]+

435.08448

189.4

[M+HCOO]-

497.08542

223.1

[M+CH3COO]-

511.10107

230.2

[M+Na-2H]-

473.06189

198.7

[M]+

452.08667

212.9

[M]-

452.08777

212.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Bnc-105p free acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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