PubChemLite - Isoorientin 7-glucoside (C27H30O16)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O

InChI

InChI=1S/C27H30O16/c28-6-15-19(33)22(36)24(38)26(41-15)18-14(42-27-25(39)23(37)20(34)16(7-29)43-27)5-13-17(21(18)35)11(32)4-12(40-13)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-20,22-31,33-39H,6-7H2

InChIKey

OQKYVRDRDIXQMK-UHFFFAOYSA-N

Compound name

2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-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]+	611.16068	233.8
[M+Na]+	633.14262	237.7
[M-H]-	609.14612	229.3
[M+NH4]+	628.18722	235.2
[M+K]+	649.11656	234.6
[M+H-H2O]+	593.15066	227.2
[M+HCOO]-	655.15160	237.2
[M+CH3COO]-	669.16725	241.3
[M+Na-2H]-	631.12807	257.5
[M]+	610.15285	242.9
[M]-	610.15395	242.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.16068

233.8

[M+Na]+

633.14262

237.7

[M-H]-

609.14612

229.3

[M+NH4]+

628.18722

235.2

[M+K]+

649.11656

234.6

[M+H-H2O]+

593.15066

227.2

[M+HCOO]-

655.15160

237.2

[M+CH3COO]-

669.16725

241.3

[M+Na-2H]-

631.12807

257.5

[M]+

610.15285

242.9

[M]-

610.15395

242.9

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

Isoorientin 7-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe