PubChemLite - 63555-35-1 (C23H10Cl4I4O7)

Structural Information

Molecular Formula

SMILES

C1=C2C(=C3C=C(C(=O)C(=C3OC2=C(C(=C1I)O)I)I)I)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)OCC(CO)O

InChI

InChI=1S/C23H10Cl4I4O7/c24-13-11(12(14(25)16(27)15(13)26)23(36)37-4-5(33)3-32)10-6-1-8(28)19(34)17(30)21(6)38-22-7(10)2-9(29)20(35)18(22)31/h1-2,5,32-34H,3-4H2

InChIKey

RAYUIJVIUBTARM-UHFFFAOYSA-N

Compound name

2,3-dihydroxypropyl 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoate

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]+	1046.5433	242.8
[M+Na]+	1068.5252	231.4
[M-H]-	1044.5287	235.3
[M+NH4]+	1063.5698	236.9
[M+K]+	1084.4992	243.0
[M+H-H2O]+	1028.5333	231.9
[M+HCOO]-	1090.5342	231.8
[M+CH3COO]-	1104.5499	260.0
[M+Na-2H]-	1066.5107	221.2
[M]+	1045.5355	240.1
[M]-	1045.5365	240.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1046.5433

242.8

[M+Na]+

1068.5252

231.4

[M-H]-

1044.5287

235.3

[M+NH4]+

1063.5698

236.9

[M+K]+

1084.4992

243.0

[M+H-H2O]+

1028.5333

231.9

[M+HCOO]-

1090.5342

231.8

[M+CH3COO]-

1104.5499

260.0

[M+Na-2H]-

1066.5107

221.2

[M]+

1045.5355

240.1

[M]-

1045.5365

240.1

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

63555-35-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe