PubChemLite - Tricin diglucuronoside (C29H30O19)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O

InChI

InChI=1S/C29H30O19/c1-42-14-3-8(4-15(43-2)17(14)32)12-7-11(31)16-10(30)5-9(6-13(16)45-12)44-29-25(21(36)20(35)24(47-29)27(40)41)48-28-22(37)18(33)19(34)23(46-28)26(38)39/h3-7,18-25,28-30,32-37H,1-2H3,(H,38,39)(H,40,41)

InChIKey

RDNMWJOGZVGRGW-UHFFFAOYSA-N

Compound name

6-[6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-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]+	683.14538	248.6
[M+Na]+	705.12732	251.2
[M-H]-	681.13082	246.6
[M+NH4]+	700.17192	250.2
[M+K]+	721.10126	246.1
[M+H-H2O]+	665.13536	241.6
[M+HCOO]-	727.13630	251.8
[M+CH3COO]-	741.15195	255.5
[M+Na-2H]-	703.11277	272.5
[M]+	682.13755	259.6
[M]-	682.13865	259.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

683.14538

248.6

[M+Na]+

705.12732

251.2

[M-H]-

681.13082

246.6

[M+NH4]+

700.17192

250.2

[M+K]+

721.10126

246.1

[M+H-H2O]+

665.13536

241.6

[M+HCOO]-

727.13630

251.8

[M+CH3COO]-

741.15195

255.5

[M+Na-2H]-

703.11277

272.5

[M]+

682.13755

259.6

[M]-

682.13865

259.6

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

Tricin diglucuronoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe