PubChemLite - 7196-71-6 (C16H20O9)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O

InChI

InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1

InChIKey

JWRQVQWBNRGGPK-PMQCXRHVSA-N

Compound name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)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]+	357.11800	179.6
[M+Na]+	379.09994	187.5
[M+NH4]+	374.14454	181.8
[M+K]+	395.07388	186.6
[M-H]-	355.10344	178.8
[M+Na-2H]-	377.08539	178.6
[M]+	356.11017	179.8
[M]-	356.11127	179.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.11800

179.6

[M+Na]+

379.09994

187.5

[M+NH4]+

374.14454

181.8

[M+K]+

395.07388

186.6

[M-H]-

355.10344

178.8

[M+Na-2H]-

377.08539

178.6

[M]+

356.11017

179.8

[M]-

356.11127

179.8

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

7196-71-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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