PubChemLite - Crossbyanol b (C30H15Br7O12S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1OC2=CC(=C(C(=C2)Br)OC3=C(C(=C(C=C3)OS(=O)(=O)O)OC4=C(C=C(C=C4)Br)Br)Br)OC5=C(C=C(C=C5)Br)Br)Br)OS(=O)(=O)O

InChI

InChI=1S/C30H15Br7O12S2/c31-14-1-4-22(18(33)9-14)45-27-13-17(44-16-3-6-24(20(35)11-16)48-50(38,39)40)12-21(36)29(27)47-25-7-8-26(49-51(41,42)43)30(28(25)37)46-23-5-2-15(32)10-19(23)34/h1-13H,(H,38,39,40)(H,41,42,43)

InChIKey

PGLDWZUFBSDOEM-UHFFFAOYSA-N

Compound name

[2-bromo-4-[3-bromo-4-[2-bromo-3-(2,4-dibromophenoxy)-4-sulfooxyphenoxy]-5-(2,4-dibromophenoxy)phenoxy]phenyl] hydrogen sulfate

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]+	1184.4361	184.5
[M+Na]+	1206.4180	193.1
[M-H]-	1182.4215	187.9
[M+NH4]+	1201.4626	187.8
[M+K]+	1222.3920	185.1
[M+H-H2O]+	1166.4261	193.0
[M+HCOO]-	1228.4270	185.7
[M+CH3COO]-	1242.4427	255.3
[M+Na-2H]-	1204.4035	181.5
[M]+	1183.4283	196.4
[M]-	1183.4293	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1184.4361

184.5

[M+Na]+

1206.4180

193.1

[M-H]-

1182.4215

187.9

[M+NH4]+

1201.4626

187.8

[M+K]+

1222.3920

185.1

[M+H-H2O]+

1166.4261

193.0

[M+HCOO]-

1228.4270

185.7

[M+CH3COO]-

1242.4427

255.3

[M+Na-2H]-

1204.4035

181.5

[M]+

1183.4283

196.4

[M]-

1183.4293

196.4

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

Crossbyanol b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe