PubChemLite - Cichorioside f (C21H28O10)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)C)O

InChI

InChI=1S/C21H28O10/c1-8-3-11(24)15-9(2)20(28)30-18(15)16-10(4-12(25)14(8)16)6-29-21(7-23)19(27)17(26)13(5-22)31-21/h4,9,11,13,15-19,22-24,26-27H,3,5-7H2,1-2H3/t9-,11-,13+,15+,16-,17+,18-,19-,21+/m0/s1

InChIKey

VPJIBVRZDKWNNF-YHMCHQIZSA-N

Compound name

(3S,3aR,4S,9aS,9bR)-9-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-hydroxy-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione

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]+	441.17552	199.2
[M+Na]+	463.15746	204.0
[M-H]-	439.16096	204.8
[M+NH4]+	458.20206	211.4
[M+K]+	479.13140	205.6
[M+H-H2O]+	423.16550	198.5
[M+HCOO]-	485.16644	207.3
[M+CH3COO]-	499.18209	223.2
[M+Na-2H]-	461.14291	194.4
[M]+	440.16769	200.1
[M]-	440.16879	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.17552

199.2

[M+Na]+

463.15746

204.0

[M-H]-

439.16096

204.8

[M+NH4]+

458.20206

211.4

[M+K]+

479.13140

205.6

[M+H-H2O]+

423.16550

198.5

[M+HCOO]-

485.16644

207.3

[M+CH3COO]-

499.18209

223.2

[M+Na-2H]-

461.14291

194.4

[M]+

440.16769

200.1

[M]-

440.16879

200.1

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

Cichorioside f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe