PubChemLite - Torachrysone 8-(2-apiosylglucoside) (C25H32O13)

Structural Information

Molecular Formula

SMILES

CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(CO4)(CO)O)O)OC

InChI

InChI=1S/C25H32O13/c1-10-4-12-5-13(34-3)6-14(17(12)19(30)16(10)11(2)28)36-23-21(20(31)18(29)15(7-26)37-23)38-24-22(32)25(33,8-27)9-35-24/h4-6,15,18,20-24,26-27,29-33H,7-9H2,1-3H3

InChIKey

BABLZVVVBXCYEN-UHFFFAOYSA-N

Compound name

1-[8-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]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]+	541.19155	220.0
[M+Na]+	563.17349	223.2
[M-H]-	539.17699	223.3
[M+NH4]+	558.21809	222.5
[M+K]+	579.14743	225.7
[M+H-H2O]+	523.18153	213.9
[M+HCOO]-	585.18247	223.2
[M+CH3COO]-	599.19812	242.6
[M+Na-2H]-	561.15894	241.8
[M]+	540.18372	228.9
[M]-	540.18482	228.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.19155

220.0

[M+Na]+

563.17349

223.2

[M-H]-

539.17699

223.3

[M+NH4]+

558.21809

222.5

[M+K]+

579.14743

225.7

[M+H-H2O]+

523.18153

213.9

[M+HCOO]-

585.18247

223.2

[M+CH3COO]-

599.19812

242.6

[M+Na-2H]-

561.15894

241.8

[M]+

540.18372

228.9

[M]-

540.18482

228.9

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

Torachrysone 8-(2-apiosylglucoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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