PubChemLite - Spinacetin 3-o-glucosyl-(1->6)-glucoside (C29H34O18)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O

InChI

InChI=1S/C29H34O18/c1-41-12-5-9(3-4-10(12)31)25-27(20(36)16-13(44-25)6-11(32)26(42-2)19(16)35)47-29-24(40)22(38)18(34)15(46-29)8-43-28-23(39)21(37)17(33)14(7-30)45-28/h3-6,14-15,17-18,21-24,28-35,37-40H,7-8H2,1-2H3

InChIKey

ZZNVCZGRNCQHCQ-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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]+	671.18178	245.8
[M+Na]+	693.16372	249.5
[M-H]-	669.16722	241.8
[M+NH4]+	688.20832	247.2
[M+K]+	709.13766	245.0
[M+H-H2O]+	653.17176	239.8
[M+HCOO]-	715.17270	248.9
[M+CH3COO]-	729.18835	252.7
[M+Na-2H]-	691.14917	269.4
[M]+	670.17395	254.0
[M]-	670.17505	254.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

671.18178

245.8

[M+Na]+

693.16372

249.5

[M-H]-

669.16722

241.8

[M+NH4]+

688.20832

247.2

[M+K]+

709.13766

245.0

[M+H-H2O]+

653.17176

239.8

[M+HCOO]-

715.17270

248.9

[M+CH3COO]-

729.18835

252.7

[M+Na-2H]-

691.14917

269.4

[M]+

670.17395

254.0

[M]-

670.17505

254.0

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

Spinacetin 3-o-glucosyl-(1->6)-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe