PubChemLite - Cinchonain ia (C24H20O9)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@H](CC(=O)O3)C4=CC(=C(C=C4)O)O)O)C5=CC(=C(C=C5)O)O)O

InChI

InChI=1S/C24H20O9/c25-14-3-1-10(5-17(14)28)12-8-21(31)32-20-9-16(27)13-7-19(30)23(33-24(13)22(12)20)11-2-4-15(26)18(29)6-11/h1-6,9,12,19,23,25-30H,7-8H2/t12-,19-,23-/m1/s1

InChIKey

LKCOZWLUAKSRQM-UMAWSMADSA-N

Compound name

(2R,3R,10R)-2,10-bis(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-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]+	453.11800	205.3
[M+Na]+	475.09994	212.0
[M-H]-	451.10344	211.2
[M+NH4]+	470.14454	209.2
[M+K]+	491.07388	210.4
[M+H-H2O]+	435.10798	195.7
[M+HCOO]-	497.10892	211.1
[M+CH3COO]-	511.12457	211.9
[M+Na-2H]-	473.08539	205.3
[M]+	452.11017	204.4
[M]-	452.11127	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.11800

205.3

[M+Na]+

475.09994

212.0

[M-H]-

451.10344

211.2

[M+NH4]+

470.14454

209.2

[M+K]+

491.07388

210.4

[M+H-H2O]+

435.10798

195.7

[M+HCOO]-

497.10892

211.1

[M+CH3COO]-

511.12457

211.9

[M+Na-2H]-

473.08539

205.3

[M]+

452.11017

204.4

[M]-

452.11127

204.4

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

Cinchonain ia

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe