PubChemLite - Gossypetin 7,8-dimethyl ether 3,3'-disulfate (C17H14O14S2)

Structural Information

Molecular Formula

SMILES

COC1=C(C2=C(C(=C1)O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)OS(=O)(=O)O)OS(=O)(=O)O)OC

InChI

InChI=1S/C17H14O14S2/c1-27-11-6-9(19)12-13(20)17(31-33(24,25)26)14(29-16(12)15(11)28-2)7-3-4-8(18)10(5-7)30-32(21,22)23/h3-6,18-19H,1-2H3,(H,21,22,23)(H,24,25,26)

InChIKey

SZBZAAQLURKCJZ-UHFFFAOYSA-N

Compound name

[2-hydroxy-5-(5-hydroxy-7,8-dimethoxy-4-oxo-3-sulfooxychromen-2-yl)phenyl] 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]+	506.98976	199.6
[M+Na]+	528.97170	205.8
[M-H]-	504.97520	202.5
[M+NH4]+	524.01630	202.5
[M+K]+	544.94564	206.1
[M+H-H2O]+	488.97974	191.9
[M+HCOO]-	550.98068	205.1
[M+CH3COO]-	564.99633	229.1
[M+Na-2H]-	526.95715	207.6
[M]+	505.98193	212.5
[M]-	505.98303	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.98976

199.6

[M+Na]+

528.97170

205.8

[M-H]-

504.97520

202.5

[M+NH4]+

524.01630

202.5

[M+K]+

544.94564

206.1

[M+H-H2O]+

488.97974

191.9

[M+HCOO]-

550.98068

205.1

[M+CH3COO]-

564.99633

229.1

[M+Na-2H]-

526.95715

207.6

[M]+

505.98193

212.5

[M]-

505.98303

212.5

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

Gossypetin 7,8-dimethyl ether 3,3'-disulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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