PubChemLite - Patuletin 3,3'-di-o-sulfate (C16H12O14S2)

Structural Information

Molecular Formula

SMILES

COC1=C(C2=C(C=C1O)OC(=C(C2=O)OS(=O)(=O)O)C3=CC(=C(C=C3)O)OS(=O)(=O)O)O

InChI

InChI=1S/C16H12O14S2/c1-27-15-8(18)5-10-11(12(15)19)13(20)16(30-32(24,25)26)14(28-10)6-2-3-7(17)9(4-6)29-31(21,22)23/h2-5,17-19H,1H3,(H,21,22,23)(H,24,25,26)

InChIKey

KMCMUHSBUJKBFB-UHFFFAOYSA-N

Compound name

[5,7-dihydroxy-2-(4-hydroxy-3-sulfooxyphenyl)-6-methoxy-4-oxochromen-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]+	492.97414	195.3
[M+Na]+	514.95608	201.5
[M-H]-	490.95958	197.0
[M+NH4]+	510.00068	198.1
[M+K]+	530.93002	201.3
[M+H-H2O]+	474.96412	188.0
[M+HCOO]-	536.96506	199.7
[M+CH3COO]-	550.98071	224.8
[M+Na-2H]-	512.94153	203.4
[M]+	491.96631	206.4
[M]-	491.96741	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.97414

195.3

[M+Na]+

514.95608

201.5

[M-H]-

490.95958

197.0

[M+NH4]+

510.00068

198.1

[M+K]+

530.93002

201.3

[M+H-H2O]+

474.96412

188.0

[M+HCOO]-

536.96506

199.7

[M+CH3COO]-

550.98071

224.8

[M+Na-2H]-

512.94153

203.4

[M]+

491.96631

206.4

[M]-

491.96741

206.4

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

Patuletin 3,3'-di-o-sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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