Dide-o-methyl-4-o-alpha-d-glucopyranosylsimmondsin (C20H31NO14)

Structural Information

Molecular Formula

SMILES

C1C(C(C(/C(=C\C#N)/C1OC2C(C(C(C(O2)CO)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O

InChI

InChI=1S/C20H31NO14/c21-2-1-6-7(32-19-17(30)15(28)13(26)9(4-22)34-19)3-8(12(25)11(6)24)33-20-18(31)16(29)14(27)10(5-23)35-20/h1,7-20,22-31H,3-5H2/b6-1-

InChIKey

XJQKQFRVSPIUIR-BHQIHCQQSA-N

Compound name

(2E)-2-[2,3-dihydroxy-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexylidene]acetonitrile

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]+	510.181746	231.7
[M+Na]+	532.163688	230.8
[M-H]-	508.167194	219.3
[M+NH4]+	527.208293	229.1
[M+K]+	548.137628	229.8
[M+H-H2O]+	492.171730	221.9
[M+HCOO]-	554.172671	231.2
[M+CH3COO]-	568.188321	240.1
[M+Na-2H]-	530.149136	251.6
[M]+	509.17392142	227.8
[M]-	509.17501858	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.181746

231.7

[M+Na]+

532.163688

230.8

[M-H]-

508.167194

219.3

[M+NH4]+

527.208293

229.1

[M+K]+

548.137628

229.8

[M+H-H2O]+

492.171730

221.9

[M+HCOO]-

554.172671

231.2

[M+CH3COO]-

568.188321

240.1

[M+Na-2H]-

530.149136

251.6

[M]+

509.17392142

227.8

[M]-

509.17501858

227.8

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

Dide-o-methyl-4-o-alpha-d-glucopyranosylsimmondsin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe