PubChemLite - Rose bengal lactone (C20H4Cl4I4O5)

Structural Information

Molecular Formula

SMILES

C1=C2C(=C(C(=C1I)O)I)OC3=C(C(=C(C=C3C24C5=C(C(=C(C(=C5Cl)Cl)Cl)Cl)C(=O)O4)I)O)I

InChI

InChI=1S/C20H4Cl4I4O5/c21-9-7-8(10(22)12(24)11(9)23)20(33-19(7)31)3-1-5(25)15(29)13(27)17(3)32-18-4(20)2-6(26)16(30)14(18)28/h1-2,29-30H

InChIKey

IICCLYANAQEHCI-UHFFFAOYSA-N

Compound name

4,5,6,7-tetrachloro-3',6'-dihydroxy-2',4',5',7'-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one

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]+	972.50648	225.0
[M+Na]+	994.48842	215.3
[M-H]-	970.49192	218.0
[M+NH4]+	989.53302	221.9
[M+K]+	1010.4624	226.3
[M+H-H2O]+	954.49646	214.9
[M+HCOO]-	1016.4974	214.4
[M+CH3COO]-	1030.5131	218.6
[M+Na-2H]-	992.47387	205.9
[M]+	971.49865	221.7
[M]-	971.49975	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

972.50648

225.0

[M+Na]+

994.48842

215.3

[M-H]-

970.49192

218.0

[M+NH4]+

989.53302

221.9

[M+K]+

1010.4624

226.3

[M+H-H2O]+

954.49646

214.9

[M+HCOO]-

1016.4974

214.4

[M+CH3COO]-

1030.5131

218.6

[M+Na-2H]-

992.47387

205.9

[M]+

971.49865

221.7

[M]-

971.49975

221.7

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

Rose bengal lactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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