PubChemLite - Chembl5201466 (C23H20O9)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C3=CC(=O)C4=C(O3)C5=C(C=C4)OC=C5

InChI

InChI=1S/C23H20O9/c24-10-18-19(26)20(27)21(28)23(32-18)30-12-3-1-2-11(8-12)17-9-15(25)13-4-5-16-14(6-7-29-16)22(13)31-17/h1-9,18-21,23-24,26-28H,10H2/t18-,19-,20+,21-,23-/m1/s1

InChIKey

DJCDSGSDGQRCIB-ZFVIQDPVSA-N

Compound name

2-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]furo[2,3-h]chromen-4-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]+	441.11800	198.4
[M+Na]+	463.09994	206.9
[M-H]-	439.10344	208.3
[M+NH4]+	458.14454	204.7
[M+K]+	479.07388	206.6
[M+H-H2O]+	423.10798	190.5
[M+HCOO]-	485.10892	210.6
[M+CH3COO]-	499.12457	207.7
[M+Na-2H]-	461.08539	200.5
[M]+	440.11017	203.8
[M]-	440.11127	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.11800

198.4

[M+Na]+

463.09994

206.9

[M-H]-

439.10344

208.3

[M+NH4]+

458.14454

204.7

[M+K]+

479.07388

206.6

[M+H-H2O]+

423.10798

190.5

[M+HCOO]-

485.10892

210.6

[M+CH3COO]-

499.12457

207.7

[M+Na-2H]-

461.08539

200.5

[M]+

440.11017

203.8

[M]-

440.11127

203.8

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

Chembl5201466

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe