PubChemLite - Dhurrin 6'-glucoside (C20H27NO12)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)O

InChI

InChI=1S/C20H27NO12/c21-5-10(8-1-3-9(23)4-2-8)31-20-18(29)16(27)14(25)12(33-20)7-30-19-17(28)15(26)13(24)11(6-22)32-19/h1-4,10-20,22-29H,6-7H2

InChIKey

FPYKJQSRWXKDRY-UHFFFAOYSA-N

Compound name

2-(4-hydroxyphenyl)-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile

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]+	474.16060	203.7
[M+Na]+	496.14254	207.5
[M-H]-	472.14604	203.2
[M+NH4]+	491.18714	203.2
[M+K]+	512.11648	207.9
[M+H-H2O]+	456.15058	189.9
[M+HCOO]-	518.15152	204.3
[M+CH3COO]-	532.16717	233.4
[M+Na-2H]-	494.12799	198.7
[M]+	473.15277	196.9
[M]-	473.15387	196.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.16060

203.7

[M+Na]+

496.14254

207.5

[M-H]-

472.14604

203.2

[M+NH4]+

491.18714

203.2

[M+K]+

512.11648

207.9

[M+H-H2O]+

456.15058

189.9

[M+HCOO]-

518.15152

204.3

[M+CH3COO]-

532.16717

233.4

[M+Na-2H]-

494.12799

198.7

[M]+

473.15277

196.9

[M]-

473.15387

196.9

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

Dhurrin 6'-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe