PubChemLite - Scoparin 2''-glucoside (C28H32O16)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O

InChI

InChI=1S/C28H32O16/c1-40-15-4-9(2-3-10(15)31)14-6-13(34)18-11(32)5-12(33)19(25(18)41-14)26-27(23(38)21(36)16(7-29)42-26)44-28-24(39)22(37)20(35)17(8-30)43-28/h2-6,16-17,20-24,26-33,35-39H,7-8H2,1H3

InChIKey

CUIBWAIUPCYNQR-UHFFFAOYSA-N

Compound name

8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-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]+	625.17628	238.0
[M+Na]+	647.15822	242.0
[M-H]-	623.16172	233.7
[M+NH4]+	642.20282	239.5
[M+K]+	663.13216	238.1
[M+H-H2O]+	607.16626	231.3
[M+HCOO]-	669.16720	241.4
[M+CH3COO]-	683.18285	245.4
[M+Na-2H]-	645.14367	261.6
[M]+	624.16845	247.3
[M]-	624.16955	247.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.17628

238.0

[M+Na]+

647.15822

242.0

[M-H]-

623.16172

233.7

[M+NH4]+

642.20282

239.5

[M+K]+

663.13216

238.1

[M+H-H2O]+

607.16626

231.3

[M+HCOO]-

669.16720

241.4

[M+CH3COO]-

683.18285

245.4

[M+Na-2H]-

645.14367

261.6

[M]+

624.16845

247.3

[M]-

624.16955

247.3

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

Scoparin 2''-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe