PubChemLite - 7-methyl-1,4,5-naphthalenetriol 4-[xylosyl-(1->6)-glucoside] (C22H28O12)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=CC(=C2C(=C1)O)OC3C(C(C(C(O3)COC4C(C(C(CO4)O)O)O)O)O)O)O

InChI

InChI=1S/C22H28O12/c1-8-4-9-10(23)2-3-13(15(9)11(24)5-8)33-22-20(30)18(28)17(27)14(34-22)7-32-21-19(29)16(26)12(25)6-31-21/h2-5,12,14,16-30H,6-7H2,1H3

InChIKey

HONDCAIBTDBEKM-UHFFFAOYSA-N

Compound name

2-(4,8-dihydroxy-6-methylnaphthalen-1-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-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]+	485.16536	211.2
[M+Na]+	507.14730	214.1
[M-H]-	483.15080	212.9
[M+NH4]+	502.19190	211.5
[M+K]+	523.12124	215.4
[M+H-H2O]+	467.15534	202.3
[M+HCOO]-	529.15628	212.4
[M+CH3COO]-	543.17193	231.1
[M+Na-2H]-	505.13275	207.3
[M]+	484.15753	210.4
[M]-	484.15863	210.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.16536

211.2

[M+Na]+

507.14730

214.1

[M-H]-

483.15080

212.9

[M+NH4]+

502.19190

211.5

[M+K]+

523.12124

215.4

[M+H-H2O]+

467.15534

202.3

[M+HCOO]-

529.15628

212.4

[M+CH3COO]-

543.17193

231.1

[M+Na-2H]-

505.13275

207.3

[M]+

484.15753

210.4

[M]-

484.15863

210.4

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

7-methyl-1,4,5-naphthalenetriol 4-[xylosyl-(1->6)-glucoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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