PubChemLite - Gossypetin 8-glucuronide 3-glucoside (C27H28O19)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O

InChI

InChI=1S/C27H28O19/c28-5-11-13(33)15(35)18(38)26(42-11)45-23-14(34)12-9(31)4-10(32)21(22(12)43-20(23)6-1-2-7(29)8(30)3-6)44-27-19(39)16(36)17(37)24(46-27)25(40)41/h1-4,11,13,15-19,24,26-33,35-39H,5H2,(H,40,41)

InChIKey

YGWFDAMCHDILHX-UHFFFAOYSA-N

Compound name

6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic 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]+	657.12978	239.8
[M+Na]+	679.11172	242.8
[M-H]-	655.11522	236.6
[M+NH4]+	674.15632	241.3
[M+K]+	695.08566	239.6
[M+H-H2O]+	639.11976	233.9
[M+HCOO]-	701.12070	243.1
[M+CH3COO]-	715.13635	247.0
[M+Na-2H]-	677.09717	263.9
[M]+	656.12195	248.8
[M]-	656.12305	248.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

657.12978

239.8

[M+Na]+

679.11172

242.8

[M-H]-

655.11522

236.6

[M+NH4]+

674.15632

241.3

[M+K]+

695.08566

239.6

[M+H-H2O]+

639.11976

233.9

[M+HCOO]-

701.12070

243.1

[M+CH3COO]-

715.13635

247.0

[M+Na-2H]-

677.09717

263.9

[M]+

656.12195

248.8

[M]-

656.12305

248.8

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

Gossypetin 8-glucuronide 3-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe