PubChemLite - Chembl2417913 (C21H22O11)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CC2(C(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O

InChI

InChI=1S/C21H22O11/c22-8-14-16(25)17(26)18(27)20(31-14)30-12-5-11(24)6-13-15(12)19(28)21(29,32-13)7-9-1-3-10(23)4-2-9/h1-6,14,16-18,20,22-27,29H,7-8H2/t14-,16-,17+,18-,20-,21?/m1/s1

InChIKey

KJIWCKSQHHNTTL-CTAUWVKESA-N

Compound name

2,6-dihydroxy-2-[(4-hydroxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-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]+	451.12348	198.8
[M+Na]+	473.10542	204.6
[M-H]-	449.10892	202.8
[M+NH4]+	468.15002	205.0
[M+K]+	489.07936	204.3
[M+H-H2O]+	433.11346	192.7
[M+HCOO]-	495.11440	205.8
[M+CH3COO]-	509.13005	221.0
[M+Na-2H]-	471.09087	198.2
[M]+	450.11565	200.4
[M]-	450.11675	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.12348

198.8

[M+Na]+

473.10542

204.6

[M-H]-

449.10892

202.8

[M+NH4]+

468.15002

205.0

[M+K]+

489.07936

204.3

[M+H-H2O]+

433.11346

192.7

[M+HCOO]-

495.11440

205.8

[M+CH3COO]-

509.13005

221.0

[M+Na-2H]-

471.09087

198.2

[M]+

450.11565

200.4

[M]-

450.11675

200.4

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

Chembl2417913

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe