PubChemLite - 118129-60-5 (C24H6Br2O6)

Structural Information

Molecular Formula

SMILES

C1=CC2=C3C(=CC(=C4C3=C1C5=C(C=C6C7=C(C=CC4=C57)C(=O)OC6=O)Br)Br)C(=O)OC2=O

InChI

InChI=1S/C24H6Br2O6/c25-13-5-12-16-10(22(28)32-24(12)30)4-2-8-18-14(26)6-11-15-9(21(27)31-23(11)29)3-1-7(19(15)18)17(13)20(8)16/h1-6H

InChIKey

WPBVUAVIGWNDGT-UHFFFAOYSA-N

Compound name

11,22-dibromo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

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]+	548.86038	191.3
[M+Na]+	570.84232	190.4
[M+NH4]+	565.88692	193.6
[M+K]+	586.81626	194.2
[M-H]-	546.84582	194.1
[M+Na-2H]-	568.82777	188.8
[M]+	547.85255	191.2
[M]-	547.85365	191.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.86038

191.3

[M+Na]+

570.84232

190.4

[M+NH4]+

565.88692

193.6

[M+K]+

586.81626

194.2

[M-H]-

546.84582

194.1

[M+Na-2H]-

568.82777

188.8

[M]+

547.85255

191.2

[M]-

547.85365

191.2

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

118129-60-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe