Chembl3526265 (C21H26O10)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C1CC(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C)C(=O)[C@](C2)(C)CO

InChI

InChI=1S/C21H26O10/c1-8-4-10-6-21(3,7-22)18(27)13(10)9(2)11(8)5-12(23)30-20-16(26)14(24)15(25)17(31-20)19(28)29/h4,14-17,20,22,24-26H,5-7H2,1-3H3,(H,28,29)/t14-,15-,16+,17-,20+,21-/m0/s1

InChIKey

VJELVKOMLXCFNW-OBEJHBQOSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(2S)-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl]acetyl]oxyoxane-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]+	439.159876	195.5
[M+Na]+	461.141818	201.3
[M-H]-	437.145324	197.5
[M+NH4]+	456.186423	205.3
[M+K]+	477.115758	200.6
[M+H-H2O]+	421.149860	191.5
[M+HCOO]-	483.150801	203.5
[M+CH3COO]-	497.166451	224.7
[M+Na-2H]-	459.127266	191.0
[M]+	438.15205142	198.0
[M]-	438.15314858	198.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.159876

195.5

[M+Na]+

461.141818

201.3

[M-H]-

437.145324

197.5

[M+NH4]+

456.186423

205.3

[M+K]+

477.115758

200.6

[M+H-H2O]+

421.149860

191.5

[M+HCOO]-

483.150801

203.5

[M+CH3COO]-

497.166451

224.7

[M+Na-2H]-

459.127266

191.0

[M]+

438.15205142

198.0

[M]-

438.15314858

198.0

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

Chembl3526265

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe