PubChemLite - 1-o-sinapoyl-beta-d-glucose (C17H22O10)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

InChI

InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1

InChIKey

XRKBRPFTFKKHEF-DGDBGZAXSA-N

Compound name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

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]+	387.12858	184.0
[M+Na]+	409.11052	189.0
[M-H]-	385.11402	184.9
[M+NH4]+	404.15512	191.0
[M+K]+	425.08446	188.6
[M+H-H2O]+	369.11856	176.6
[M+HCOO]-	431.11950	195.5
[M+CH3COO]-	445.13515	211.0
[M+Na-2H]-	407.09597	181.3
[M]+	386.12075	186.6
[M]-	386.12185	186.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.12858

184.0

[M+Na]+

409.11052

189.0

[M-H]-

385.11402

184.9

[M+NH4]+

404.15512

191.0

[M+K]+

425.08446

188.6

[M+H-H2O]+

369.11856

176.6

[M+HCOO]-

431.11950

195.5

[M+CH3COO]-

445.13515

211.0

[M+Na-2H]-

407.09597

181.3

[M]+

386.12075

186.6

[M]-

386.12185

186.6

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

1-o-sinapoyl-beta-d-glucose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe