PubChemLite - 10290-03-6 (C22H10Br2O8S2)

Structural Information

Molecular Formula

SMILES

C1=CC2=C3C(=C1)C(=C4C=C(C5=C6C4=C3C(=C(C6=CC=C5)OS(=O)(=O)O)C=C2Br)Br)OS(=O)(=O)O

InChI

InChI=1S/C22H10Br2O8S2/c23-15-7-14-19-17-9(15)3-1-5-11(17)21(31-33(25,26)27)13-8-16(24)10-4-2-6-12(18(10)20(13)19)22(14)32-34(28,29)30/h1-8H,(H,25,26,27)(H,28,29,30)

InChIKey

ZLLVXGKJRSLNKM-UHFFFAOYSA-N

Compound name

(9,18-dibromo-22-sulfooxy-12-hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaenyl) 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]+	624.82564	182.4
[M+Na]+	646.80758	190.9
[M-H]-	622.81108	187.0
[M+NH4]+	641.85218	193.7
[M+K]+	662.78152	181.1
[M+H-H2O]+	606.81562	189.6
[M+HCOO]-	668.81656	182.8
[M+CH3COO]-	682.83221	191.5
[M+Na-2H]-	644.79303	196.9
[M]+	623.81781	224.8
[M]-	623.81891	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

624.82564

182.4

[M+Na]+

646.80758

190.9

[M-H]-

622.81108

187.0

[M+NH4]+

641.85218

193.7

[M+K]+

662.78152

181.1

[M+H-H2O]+

606.81562

189.6

[M+HCOO]-

668.81656

182.8

[M+CH3COO]-

682.83221

191.5

[M+Na-2H]-

644.79303

196.9

[M]+

623.81781

224.8

[M]-

623.81891

224.8

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

10290-03-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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