PubChemLite - Sweroside (C16H22O9)

Structural Information

Molecular Formula

SMILES

C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

InChI

InChI=1S/C16H22O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2,6-8,10-13,15-20H,1,3-5H2/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1

InChIKey

VSJGJMKGNMDJCI-ZASXJUAOSA-N

Compound name

(3S,4R,4aS)-4-ethenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one

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]+	359.13365	180.9
[M+Na]+	381.11559	185.2
[M-H]-	357.11909	184.4
[M+NH4]+	376.16019	187.8
[M+K]+	397.08953	185.8
[M+H-H2O]+	341.12363	174.0
[M+HCOO]-	403.12457	187.1
[M+CH3COO]-	417.14022	209.0
[M+Na-2H]-	379.10104	181.1
[M]+	358.12582	179.2
[M]-	358.12692	179.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.13365

180.9

[M+Na]+

381.11559

185.2

[M-H]-

357.11909

184.4

[M+NH4]+

376.16019

187.8

[M+K]+

397.08953

185.8

[M+H-H2O]+

341.12363

174.0

[M+HCOO]-

403.12457

187.1

[M+CH3COO]-

417.14022

209.0

[M+Na-2H]-

379.10104

181.1

[M]+

358.12582

179.2

[M]-

358.12692

179.2

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

Sweroside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe