PubChemLite - Isorhamnetin 3,7,4'-tri-o-sulfate (C16H12O16S3)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O

InChI

InChI=1S/C16H12O16S3/c1-28-11-4-7(2-3-10(11)31-34(22,23)24)15-16(32-35(25,26)27)14(18)13-9(17)5-8(6-12(13)29-15)30-33(19,20)21/h2-6,17H,1H3,(H,19,20,21)(H,22,23,24)(H,25,26,27)

InChIKey

KLIAQJWOBMSQFP-UHFFFAOYSA-N

Compound name

[5-hydroxy-2-(3-methoxy-4-sulfooxyphenyl)-4-oxo-3-sulfooxychromen-7-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]+	556.93608	207.7
[M+Na]+	578.91802	210.7
[M-H]-	554.92152	208.1
[M+NH4]+	573.96262	207.2
[M+K]+	594.89196	210.2
[M+H-H2O]+	538.92606	200.2
[M+HCOO]-	600.92700	207.7
[M+CH3COO]-	614.94265	233.4
[M+Na-2H]-	576.90347	221.1
[M]+	555.92825	218.9
[M]-	555.92935	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.93608

207.7

[M+Na]+

578.91802

210.7

[M-H]-

554.92152

208.1

[M+NH4]+

573.96262

207.2

[M+K]+

594.89196

210.2

[M+H-H2O]+

538.92606

200.2

[M+HCOO]-

600.92700

207.7

[M+CH3COO]-

614.94265

233.4

[M+Na-2H]-

576.90347

221.1

[M]+

555.92825

218.9

[M]-

555.92935

218.9

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

Isorhamnetin 3,7,4'-tri-o-sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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