PubChemLite - Ns00117326 (C17H20O9)

Structural Information

Molecular Formula

SMILES

C1CC(=O)OC1CC2=CC(=CC=C2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C17H20O9/c18-11-5-4-10(24-11)7-8-2-1-3-9(6-8)25-17-14(21)12(19)13(20)15(26-17)16(22)23/h1-3,6,10,12-15,17,19-21H,4-5,7H2,(H,22,23)/t10?,12-,13-,14+,15-,17?/m0/s1

InChIKey

DPSUQBKEHXAIDY-CHCGNJSTSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-[(5-oxooxolan-2-yl)methyl]phenoxy]oxane-2-carboxylic 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]+	369.11800	179.7
[M+Na]+	391.09994	183.7
[M-H]-	367.10344	185.5
[M+NH4]+	386.14454	187.9
[M+K]+	407.07388	183.7
[M+H-H2O]+	351.10798	173.3
[M+HCOO]-	413.10892	191.0
[M+CH3COO]-	427.12457	207.5
[M+Na-2H]-	389.08539	177.1
[M]+	368.11017	178.6
[M]-	368.11127	178.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.11800

179.7

[M+Na]+

391.09994

183.7

[M-H]-

367.10344

185.5

[M+NH4]+

386.14454

187.9

[M+K]+

407.07388

183.7

[M+H-H2O]+

351.10798

173.3

[M+HCOO]-

413.10892

191.0

[M+CH3COO]-

427.12457

207.5

[M+Na-2H]-

389.08539

177.1

[M]+

368.11017

178.6

[M]-

368.11127

178.6

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

Ns00117326

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe