Chrysoeriol 7,4'-diglucuronide (C28H28O18)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O

InChI

InChI=1S/C28H28O18/c1-41-14-4-8(2-3-12(14)44-28-22(36)18(32)20(34)24(46-28)26(39)40)13-7-11(30)16-10(29)5-9(6-15(16)43-13)42-27-21(35)17(31)19(33)23(45-27)25(37)38/h2-7,17-24,27-29,31-36H,1H3,(H,37,38)(H,39,40)

InChIKey

XGVYZZQNJZYTNO-UHFFFAOYSA-N

Compound name

6-[4-[7-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-5-hydroxy-4-oxochromen-2-yl]-2-methoxyphenoxy]-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]+	653.134836	243.4
[M+Na]+	675.116778	245.9
[M-H]-	651.120284	241.0
[M+NH4]+	670.161383	244.9
[M+K]+	691.090718	241.4
[M+H-H2O]+	635.124820	235.8
[M+HCOO]-	697.125761	246.6
[M+CH3COO]-	711.141411	250.5
[M+Na-2H]-	673.102226	267.0
[M]+	652.12701142	254.7
[M]-	652.12810858	254.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.134836

243.4

[M+Na]+

675.116778

245.9

[M-H]-

651.120284

241.0

[M+NH4]+

670.161383

244.9

[M+K]+

691.090718

241.4

[M+H-H2O]+

635.124820

235.8

[M+HCOO]-

697.125761

246.6

[M+CH3COO]-

711.141411

250.5

[M+Na-2H]-

673.102226

267.0

[M]+

652.12701142

254.7

[M]-

652.12810858

254.7

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

Chrysoeriol 7,4'-diglucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe