PubChemLite - Diospyrin? (C21H24O13)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)O)O)C2C(C(C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)CO)O)O)O

InChI

InChI=1S/C21H24O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15-31H,5H2

InChIKey

XCZZWPJIGBONJX-UHFFFAOYSA-N

Compound name

3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol

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]+	485.12898	210.8
[M+Na]+	507.11092	214.7
[M-H]-	483.11442	204.9
[M+NH4]+	502.15552	211.7
[M+K]+	523.08486	211.7
[M+H-H2O]+	467.11896	201.7
[M+HCOO]-	529.11990	214.2
[M+CH3COO]-	543.13555	229.8
[M+Na-2H]-	505.09637	232.8
[M]+	484.12115	216.9
[M]-	484.12225	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.12898

210.8

[M+Na]+

507.11092

214.7

[M-H]-

483.11442

204.9

[M+NH4]+

502.15552

211.7

[M+K]+

523.08486

211.7

[M+H-H2O]+

467.11896

201.7

[M+HCOO]-

529.11990

214.2

[M+CH3COO]-

543.13555

229.8

[M+Na-2H]-

505.09637

232.8

[M]+

484.12115

216.9

[M]-

484.12225

216.9

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

Diospyrin?

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe