PubChemLite - Tarennoside (C16H22O9)

Structural Information

Molecular Formula

SMILES

C1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=O)CO

InChI

InChI=1S/C16H22O9/c17-3-7-1-2-9-8(4-18)6-23-15(11(7)9)25-16-14(22)13(21)12(20)10(5-19)24-16/h1,4,6,9-17,19-22H,2-3,5H2/t9-,10-,11-,12-,13+,14-,15+,16+/m1/s1

InChIKey

CSSBAEZXGJABKW-SWZHBTMOSA-N

Compound name

(1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbaldehyde

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	177.8
[M+Na]+	381.11559	182.8
[M-H]-	357.11909	180.0
[M+NH4]+	376.16019	187.5
[M+K]+	397.08953	182.1
[M+H-H2O]+	341.12363	172.5
[M+HCOO]-	403.12457	186.9
[M+CH3COO]-	417.14022	205.4
[M+Na-2H]-	379.10104	176.7
[M]+	358.12582	177.8
[M]-	358.12692	177.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.13365

177.8

[M+Na]+

381.11559

182.8

[M-H]-

357.11909

180.0

[M+NH4]+

376.16019

187.5

[M+K]+

397.08953

182.1

[M+H-H2O]+

341.12363

172.5

[M+HCOO]-

403.12457

186.9

[M+CH3COO]-

417.14022

205.4

[M+Na-2H]-

379.10104

176.7

[M]+

358.12582

177.8

[M]-

358.12692

177.8

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

Tarennoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe