PubChemLite - Chrysoeriol 6-hexoside (use chrysoeriol_6

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)C2[C@@H]3COC([C@]3(CO2)O)C4=CC(=C(C(=C4)OC)O)OC

InChI

InChI=1S/C22H26O9/c1-26-14-5-11(6-15(27-2)18(14)23)20-13-9-30-21(22(13,25)10-31-20)12-7-16(28-3)19(24)17(8-12)29-4/h5-8,13,20-21,23-25H,9-10H2,1-4H3/t13-,20?,21?,22+/m0/s1

InChIKey

NUUIAGCSVIKGMC-JUBHSMMDSA-N

Compound name

(3aS,6aS)-3,6-bis(4-hydroxy-3,5-dimethoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol

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]+	435.16496	195.7
[M+Na]+	457.14690	203.3
[M-H]-	433.15040	205.2
[M+NH4]+	452.19150	207.6
[M+K]+	473.12084	203.8
[M+H-H2O]+	417.15494	190.9
[M+HCOO]-	479.15588	210.6
[M+CH3COO]-	493.17153	223.6
[M+Na-2H]-	455.13235	194.8
[M]+	434.15713	203.8
[M]-	434.15823	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.16496

195.7

[M+Na]+

457.14690

203.3

[M-H]-

433.15040

205.2

[M+NH4]+

452.19150

207.6

[M+K]+

473.12084

203.8

[M+H-H2O]+

417.15494

190.9

[M+HCOO]-

479.15588

210.6

[M+CH3COO]-

493.17153

223.6

[M+Na-2H]-

455.13235

194.8

[M]+

434.15713

203.8

[M]-

434.15823

203.8

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

Chrysoeriol 6-hexoside (use chrysoeriol_6_glucoside.mol)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe