PubChemLite - 9064-57-7 (C12H22O20S3)

Structural Information

Molecular Formula

SMILES

C(C1C(C(C(C(O1)OC2C(OC(C(C2O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)O)O

InChI

InChI=1S/C12H22O20S3/c13-1-3-5(14)6(15)10(32-35(24,25)26)12(29-3)30-8-4(2-27-33(18,19)20)28-11(17)9(7(8)16)31-34(21,22)23/h3-17H,1-2H2,(H,18,19,20)(H,21,22,23)(H,24,25,26)

InChIKey

UWPXLSAITSWCRB-UHFFFAOYSA-N

Compound name

[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-2,4-dihydroxy-6-(sulfooxymethyl)oxan-3-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]+	582.99391	201.1
[M+Na]+	604.97585	205.4
[M-H]-	580.97935	197.6
[M+NH4]+	600.02045	202.4
[M+K]+	620.94979	199.1
[M+H-H2O]+	564.98389	195.5
[M+HCOO]-	626.98483	205.1
[M+CH3COO]-	641.00048	235.0
[M+Na-2H]-	602.96130	219.7
[M]+	581.98608	204.9
[M]-	581.98718	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.99391

201.1

[M+Na]+

604.97585

205.4

[M-H]-

580.97935

197.6

[M+NH4]+

600.02045

202.4

[M+K]+

620.94979

199.1

[M+H-H2O]+

564.98389

195.5

[M+HCOO]-

626.98483

205.1

[M+CH3COO]-

641.00048

235.0

[M+Na-2H]-

602.96130

219.7

[M]+

581.98608

204.9

[M]-

581.98718

204.9

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

9064-57-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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