PubChemLite - Schembl4728231 (C21H20O15S)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)OS(=O)(=O)O)O)O)O

InChI

InChI=1S/C21H20O15S/c22-6-13-15(27)19(36-37(30,31)32)17(29)21(34-13)35-20-16(28)14-11(26)4-8(23)5-12(14)33-18(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17,19,21-27,29H,6H2,(H,30,31,32)/t13-,15-,17-,19+,21+/m1/s1

InChIKey

VTNCBBZWEIIJPO-WDHBMTDXSA-N

Compound name

[(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-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]+	545.05958	220.5
[M+Na]+	567.04152	226.6
[M-H]-	543.04502	217.4
[M+NH4]+	562.08612	222.8
[M+K]+	583.01546	219.7
[M+H-H2O]+	527.04956	211.5
[M+HCOO]-	589.05050	225.0
[M+CH3COO]-	603.06615	238.3
[M+Na-2H]-	565.02697	240.1
[M]+	544.05175	232.3
[M]-	544.05285	232.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.05958

220.5

[M+Na]+

567.04152

226.6

[M-H]-

543.04502

217.4

[M+NH4]+

562.08612

222.8

[M+K]+

583.01546

219.7

[M+H-H2O]+

527.04956

211.5

[M+HCOO]-

589.05050

225.0

[M+CH3COO]-

603.06615

238.3

[M+Na-2H]-

565.02697

240.1

[M]+

544.05175

232.3

[M]-

544.05285

232.3

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

Schembl4728231

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe