PubChemLite - Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside] (C21H30O13)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=C(C=C(C=C1OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)OC)OC

InChI

InChI=1S/C21H30O13/c1-8(22)14-11(30-3)4-9(29-2)5-12(14)33-21-19(28)17(26)16(25)13(34-21)7-32-20-18(27)15(24)10(23)6-31-20/h4-5,10,13,15-21,23-28H,6-7H2,1-3H3

InChIKey

BAYBVSSLAYYEKP-UHFFFAOYSA-N

Compound name

1-[2,4-dimethoxy-6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyphenyl]ethanone

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]+	491.17592	208.7
[M+Na]+	513.15786	210.8
[M-H]-	489.16136	211.7
[M+NH4]+	508.20246	208.9
[M+K]+	529.13180	214.1
[M+H-H2O]+	473.16590	199.8
[M+HCOO]-	535.16684	213.3
[M+CH3COO]-	549.18249	234.2
[M+Na-2H]-	511.14331	203.4
[M]+	490.16809	211.7
[M]-	490.16919	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.17592

208.7

[M+Na]+

513.15786

210.8

[M-H]-

489.16136

211.7

[M+NH4]+

508.20246

208.9

[M+K]+

529.13180

214.1

[M+H-H2O]+

473.16590

199.8

[M+HCOO]-

535.16684

213.3

[M+CH3COO]-

549.18249

234.2

[M+Na-2H]-

511.14331

203.4

[M]+

490.16809

211.7

[M]-

490.16919

211.7

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

Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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