PubChemLite - Nsc125292 (C28H17BrO8)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=CC(=C1)C(C2=C(C3=CC=CC=C3C(=O)C2=O)O)C4=C(C5=CC=CC=C5C(=O)C4=O)O)Br)O

InChI

InChI=1S/C28H17BrO8/c1-37-18-11-12(10-17(29)26(18)34)19(20-22(30)13-6-2-4-8-15(13)24(32)27(20)35)21-23(31)14-7-3-5-9-16(14)25(33)28(21)36/h2-11,19,30-31,34H,1H3

InChIKey

CAIXHNMTBUWTGD-UHFFFAOYSA-N

Compound name

3-[(3-bromo-4-hydroxy-5-methoxyphenyl)-(1-hydroxy-3,4-dioxonaphthalen-2-yl)methyl]-4-hydroxynaphthalene-1,2-dione

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]+	561.01798	222.6
[M+Na]+	582.99992	231.8
[M-H]-	559.00342	232.5
[M+NH4]+	578.04452	230.0
[M+K]+	598.97386	221.9
[M+H-H2O]+	543.00796	218.1
[M+HCOO]-	605.00890	232.6
[M+CH3COO]-	619.02455	245.9
[M+Na-2H]-	580.98537	220.8
[M]+	560.01015	242.4
[M]-	560.01125	242.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.01798

222.6

[M+Na]+

582.99992

231.8

[M-H]-

559.00342

232.5

[M+NH4]+

578.04452

230.0

[M+K]+

598.97386

221.9

[M+H-H2O]+

543.00796

218.1

[M+HCOO]-

605.00890

232.6

[M+CH3COO]-

619.02455

245.9

[M+Na-2H]-

580.98537

220.8

[M]+

560.01015

242.4

[M]-

560.01125

242.4

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

Nsc125292

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe