Chembl3526545 (C20H26O8)

Structural Information

Molecular Formula

SMILES

CC1CC2=C(C1=O)C(=C(C(=C2)C)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C

InChI

InChI=1S/C20H26O8/c1-8-6-11-7-9(2)14(21)13(11)10(3)12(8)4-5-27-20-17(24)15(22)16(23)18(28-20)19(25)26/h6,9,15-18,20,22-24H,4-5,7H2,1-3H3,(H,25,26)/t9?,15-,16-,17+,18-,20+/m0/s1

InChIKey

WYYNBVSGNUKDAC-PCUMXDKISA-N

Compound name

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl)ethoxy]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]+	395.170056	189.8
[M+Na]+	417.151998	196.1
[M-H]-	393.155504	193.2
[M+NH4]+	412.196603	200.5
[M+K]+	433.125938	194.1
[M+H-H2O]+	377.160040	184.6
[M+HCOO]-	439.160981	200.2
[M+CH3COO]-	453.176631	219.1
[M+Na-2H]-	415.137446	184.6
[M]+	394.16223142	191.6
[M]-	394.16332858	191.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.170056

189.8

[M+Na]+

417.151998

196.1

[M-H]-

393.155504

193.2

[M+NH4]+

412.196603

200.5

[M+K]+

433.125938

194.1

[M+H-H2O]+

377.160040

184.6

[M+HCOO]-

439.160981

200.2

[M+CH3COO]-

453.176631

219.1

[M+Na-2H]-

415.137446

184.6

[M]+

394.16223142

191.6

[M]-

394.16332858

191.6

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

Chembl3526545

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe