PubChemLite - 4'-o-glucopyranosylsinapic acid (C17H22O10)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

KKLWTTVTWMTNBP-KYXYLJOWSA-N

Compound name

(E)-3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid

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	186.2
[M+Na]+	409.11052	193.7
[M+NH4]+	404.15512	187.6
[M+K]+	425.08446	193.4
[M-H]-	385.11402	184.9
[M+Na-2H]-	407.09597	184.4
[M]+	386.12075	186.2
[M]-	386.12185	186.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.12858

186.2

[M+Na]+

409.11052

193.7

[M+NH4]+

404.15512

187.6

[M+K]+

425.08446

193.4

[M-H]-

385.11402

184.9

[M+Na-2H]-

407.09597

184.4

[M]+

386.12075

186.2

[M]-

386.12185

186.2

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

4'-o-glucopyranosylsinapic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe