PubChemLite - 131622-65-6 (C22H22O15S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)O)OS(=O)(=O)O

InChI

InChI=1S/C22H22O15S/c1-33-12-3-2-8(4-14(12)37-38(30,31)32)13-6-10(25)16-9(24)5-11(26)20(21(16)34-13)36-22-19(29)18(28)17(27)15(7-23)35-22/h2-6,15,17-19,22-24,26-29H,7H2,1H3,(H,30,31,32)

InChIKey

HUTZNOYDOCPVOR-UHFFFAOYSA-N

Compound name

[5-[5,7-dihydroxy-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]-2-methoxyphenyl] 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]+	559.07521	224.2
[M+Na]+	581.05715	230.4
[M-H]-	557.06065	221.3
[M+NH4]+	576.10175	226.5
[M+K]+	597.03109	222.7
[M+H-H2O]+	541.06519	215.1
[M+HCOO]-	603.06613	228.6
[M+CH3COO]-	617.08178	242.3
[M+Na-2H]-	579.04260	243.7
[M]+	558.06738	236.2
[M]-	558.06848	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.07521

224.2

[M+Na]+

581.05715

230.4

[M-H]-

557.06065

221.3

[M+NH4]+

576.10175

226.5

[M+K]+

597.03109

222.7

[M+H-H2O]+

541.06519

215.1

[M+HCOO]-

603.06613

228.6

[M+CH3COO]-

617.08178

242.3

[M+Na-2H]-

579.04260

243.7

[M]+

558.06738

236.2

[M]-

558.06848

236.2

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

131622-65-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe