PubChemLite - Torachrysone 8-(6-oxalylglucoside) (C22H24O12)

Structural Information

Molecular Formula

SMILES

CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC3C(C(C(C(O3)COC(=O)C(=O)O)O)O)O)OC

InChI

InChI=1S/C22H24O12/c1-8-4-10-5-11(31-3)6-12(15(10)17(25)14(8)9(2)23)33-22-19(27)18(26)16(24)13(34-22)7-32-21(30)20(28)29/h4-6,13,16,18-19,22,24-27H,7H2,1-3H3,(H,28,29)

InChIKey

DVKQFBNYDILOTK-UHFFFAOYSA-N

Compound name

2-[[6-(7-acetyl-8-hydroxy-3-methoxy-6-methylnaphthalen-1-yl)oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoacetic acid

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]+	481.13405	203.0
[M+Na]+	503.11599	207.3
[M-H]-	479.11949	204.8
[M+NH4]+	498.16059	206.7
[M+K]+	519.08993	209.3
[M+H-H2O]+	463.12403	195.1
[M+HCOO]-	525.12497	210.6
[M+CH3COO]-	539.14062	234.0
[M+Na-2H]-	501.10144	198.5
[M]+	480.12622	208.1
[M]-	480.12732	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.13405

203.0

[M+Na]+

503.11599

207.3

[M-H]-

479.11949

204.8

[M+NH4]+

498.16059

206.7

[M+K]+

519.08993

209.3

[M+H-H2O]+

463.12403

195.1

[M+HCOO]-

525.12497

210.6

[M+CH3COO]-

539.14062

234.0

[M+Na-2H]-

501.10144

198.5

[M]+

480.12622

208.1

[M]-

480.12732

208.1

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

Torachrysone 8-(6-oxalylglucoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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