PubChemLite - 7-o-beta-d-sulfate (C24H20O13S)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)OS(=O)(=O)O)O)O)CO)O)O

InChI

InChI=1S/C24H20O13S/c25-9-19-23(10-1-3-13(26)14(27)5-10)35-17-6-11(2-4-16(17)34-19)24-22(30)21(29)20-15(28)7-12(8-18(20)36-24)37-38(31,32)33/h1-8,19,22-28,30H,9H2,(H,31,32,33)

InChIKey

VRAJKAJANFKOHP-UHFFFAOYSA-N

Compound name

[2-[3-(3,4-dihydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-dihydroxy-4-oxo-2,3-dihydrochromen-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]+	549.06972	216.7
[M+Na]+	571.05166	221.3
[M-H]-	547.05516	222.4
[M+NH4]+	566.09626	215.0
[M+K]+	587.02560	223.9
[M+H-H2O]+	531.05970	207.8
[M+HCOO]-	593.06064	216.9
[M+CH3COO]-	607.07629	242.4
[M+Na-2H]-	569.03711	247.5
[M]+	548.06189	222.6
[M]-	548.06299	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.06972

216.7

[M+Na]+

571.05166

221.3

[M-H]-

547.05516

222.4

[M+NH4]+

566.09626

215.0

[M+K]+

587.02560

223.9

[M+H-H2O]+

531.05970

207.8

[M+HCOO]-

593.06064

216.9

[M+CH3COO]-

607.07629

242.4

[M+Na-2H]-

569.03711

247.5

[M]+

548.06189

222.6

[M]-

548.06299

222.6

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

7-o-beta-d-sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe