PubChemLite - Xanthochymuside (C36H32O16)

Structural Information

Molecular Formula

SMILES

C1C(OC2=C(C1=O)C(=CC(=C2C3C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O)C7=CC(=C(C=C7)O)O

InChI

InChI=1S/C36H32O16/c37-12-25-30(45)32(47)33(48)36(52-25)51-24-11-21(44)26-20(43)10-22(14-3-6-17(40)18(41)7-14)49-35(26)28(24)29-31(46)27-19(42)8-16(39)9-23(27)50-34(29)13-1-4-15(38)5-2-13/h1-9,11,22,25,29-30,32-34,36-42,44-45,47-48H,10,12H2

InChIKey

XGQOXAVFFQEOBL-UHFFFAOYSA-N

Compound name

8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-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]+	721.17628	256.5
[M+Na]+	743.15822	257.8
[M+NH4]+	738.20282	257.2
[M+K]+	759.13216	264.3
[M-H]-	719.16172	251.8
[M+Na-2H]-	741.14367	277.3
[M]+	720.16845	255.6
[M]-	720.16955	255.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

721.17628

256.5

[M+Na]+

743.15822

257.8

[M+NH4]+

738.20282

257.2

[M+K]+

759.13216

264.3

[M-H]-

719.16172

251.8

[M+Na-2H]-

741.14367

277.3

[M]+

720.16845

255.6

[M]-

720.16955

255.6

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

Xanthochymuside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe