PubChemLite - Syringin (C17H24O9)

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/CO

InChI

InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1

InChIKey

QJVXKWHHAMZTBY-GCPOEHJPSA-N

Compound name

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxane-3,4,5-triol

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]+	373.14931	185.1
[M+Na]+	395.13125	193.4
[M+NH4]+	390.17585	187.6
[M+K]+	411.10519	191.7
[M-H]-	371.13475	184.8
[M+Na-2H]-	393.11670	184.1
[M]+	372.14148	185.6
[M]-	372.14258	185.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.14931

185.1

[M+Na]+

395.13125

193.4

[M+NH4]+

390.17585

187.6

[M+K]+

411.10519

191.7

[M-H]-

371.13475

184.8

[M+Na-2H]-

393.11670

184.1

[M]+

372.14148

185.6

[M]-

372.14258

185.6

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

Syringin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe