PubChemLite - Deutzioside (C15H22O9)

Structural Information

Molecular Formula

SMILES

CC1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@H]2O3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

InChI

InChI=1S/C15H22O9/c1-4-3-21-14(7-6(4)9(18)13-12(7)23-13)24-15-11(20)10(19)8(17)5(2-16)22-15/h3,5-20H,2H2,1H3/t5-,6-,7+,8-,9+,10+,11-,12-,13+,14+,15+/m1/s1

InChIKey

QSOURIMNVDBNHL-HJJINUIOSA-N

Compound name

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1S,2R,4S,5S,6S,10S)-5-hydroxy-7-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]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]+	347.13365	169.5
[M+Na]+	369.11559	177.8
[M-H]-	345.11909	174.4
[M+NH4]+	364.16019	175.5
[M+K]+	385.08953	176.4
[M+H-H2O]+	329.12363	165.6
[M+HCOO]-	391.12457	175.4
[M+CH3COO]-	405.14022	208.2
[M+Na-2H]-	367.10104	170.6
[M]+	346.12582	174.4
[M]-	346.12692	174.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.13365

169.5

[M+Na]+

369.11559

177.8

[M-H]-

345.11909

174.4

[M+NH4]+

364.16019

175.5

[M+K]+

385.08953

176.4

[M+H-H2O]+

329.12363

165.6

[M+HCOO]-

391.12457

175.4

[M+CH3COO]-

405.14022

208.2

[M+Na-2H]-

367.10104

170.6

[M]+

346.12582

174.4

[M]-

346.12692

174.4

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

Deutzioside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe