PubChemLite - Chembl1205192 (C21H22Br2O8S2)

Structural Information

Molecular Formula

SMILES

CC1(CC2(CC(C3=CC(=C(C=C32)OS(=O)(=O)O)Br)(C)C)C4=CC(=C(C=C41)Br)OS(=O)(=O)O)C

InChI

InChI=1S/C21H22Br2O8S2/c1-19(2)9-21(13-7-17(30-32(24,25)26)15(22)5-11(13)19)10-20(3,4)12-6-16(23)18(8-14(12)21)31-33(27,28)29/h5-8H,9-10H2,1-4H3,(H,24,25,26)(H,27,28,29)

InChIKey

CODIEEIAIRZXNS-UHFFFAOYSA-N

Compound name

(5,6'-dibromo-1',1',3,3-tetramethyl-6-sulfooxy-1,3'-spirobi[2H-indene]-5'-yl) 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]+	624.91958	184.5
[M+Na]+	646.90152	196.3
[M-H]-	622.90502	191.8
[M+NH4]+	641.94612	202.1
[M+K]+	662.87546	183.4
[M+H-H2O]+	606.90956	197.7
[M+HCOO]-	668.91050	187.1
[M+CH3COO]-	682.92615	239.6
[M+Na-2H]-	644.88697	194.9
[M]+	623.91175	226.5
[M]-	623.91285	226.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

624.91958

184.5

[M+Na]+

646.90152

196.3

[M-H]-

622.90502

191.8

[M+NH4]+

641.94612

202.1

[M+K]+

662.87546

183.4

[M+H-H2O]+

606.90956

197.7

[M+HCOO]-

668.91050

187.1

[M+CH3COO]-

682.92615

239.6

[M+Na-2H]-

644.88697

194.9

[M]+

623.91175

226.5

[M]-

623.91285

226.5

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

Chembl1205192

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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