PubChemLite - 7-hydroxy-1,4,5-trimethoxyxanthone 7-o-[b-d-glucosyl-(1->2)-b-d-galactoside] (C28H34O16)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=C(C=C1)OC)OC3=C(C2=O)C=C(C=C3OC)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O

InChI

InChI=1S/C28H34O16/c1-37-12-4-5-13(38-2)25-17(12)18(31)11-6-10(7-14(39-3)24(11)43-25)40-28-26(22(35)20(33)16(9-30)42-28)44-27-23(36)21(34)19(32)15(8-29)41-27/h4-7,15-16,19-23,26-30,32-36H,8-9H2,1-3H3

InChIKey

MVCRPAXAMRBATF-UHFFFAOYSA-N

Compound name

7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,4,5-trimethoxyxanthen-9-one

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]+	627.19198	241.3
[M+Na]+	649.17392	244.8
[M-H]-	625.17742	236.8
[M+NH4]+	644.21852	242.5
[M+K]+	665.14786	239.9
[M+H-H2O]+	609.18196	235.1
[M+HCOO]-	671.18290	244.4
[M+CH3COO]-	685.19855	248.4
[M+Na-2H]-	647.15937	263.1
[M]+	626.18415	250.0
[M]-	626.18525	250.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.19198

241.3

[M+Na]+

649.17392

244.8

[M-H]-

625.17742

236.8

[M+NH4]+

644.21852

242.5

[M+K]+

665.14786

239.9

[M+H-H2O]+

609.18196

235.1

[M+HCOO]-

671.18290

244.4

[M+CH3COO]-

685.19855

248.4

[M+Na-2H]-

647.15937

263.1

[M]+

626.18415

250.0

[M]-

626.18525

250.0

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

7-hydroxy-1,4,5-trimethoxyxanthone 7-o-[b-d-glucosyl-(1->2)-b-d-galactoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe