PubChemLite - Cynaroside a (C21H32O10)

Structural Information

Molecular Formula

SMILES

CC1C(CC2C1C3C(CCC2=C)C(C(=O)O3)(CO)O)OC4C(C(C(C(O4)CO)O)O)O

InChI

InChI=1S/C21H32O10/c1-8-3-4-11-18(31-20(27)21(11,28)7-23)14-9(2)12(5-10(8)14)29-19-17(26)16(25)15(24)13(6-22)30-19/h9-19,22-26,28H,1,3-7H2,2H3

InChIKey

MVSPYXAIGOWGGA-UHFFFAOYSA-N

Compound name

3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-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]+	445.20683	201.3
[M+Na]+	467.18877	203.5
[M-H]-	443.19227	204.0
[M+NH4]+	462.23337	210.9
[M+K]+	483.16271	205.3
[M+H-H2O]+	427.19681	199.3
[M+HCOO]-	489.19775	203.2
[M+CH3COO]-	503.21340	223.2
[M+Na-2H]-	465.17422	195.7
[M]+	444.19900	196.1
[M]-	444.20010	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.20683

201.3

[M+Na]+

467.18877

203.5

[M-H]-

443.19227

204.0

[M+NH4]+

462.23337

210.9

[M+K]+

483.16271

205.3

[M+H-H2O]+

427.19681

199.3

[M+HCOO]-

489.19775

203.2

[M+CH3COO]-

503.21340

223.2

[M+Na-2H]-

465.17422

195.7

[M]+

444.19900

196.1

[M]-

444.20010

196.1

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

Cynaroside a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe