PubChemLite - Khelloside (C19H20O10)

Structural Information

Molecular Formula

SMILES

COC1=C2C=COC2=CC3=C1C(=O)C=C(O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

InChI

InChI=1S/C19H20O10/c1-25-18-9-2-3-26-11(9)5-12-14(18)10(21)4-8(28-12)7-27-19-17(24)16(23)15(22)13(6-20)29-19/h2-5,13,15-17,19-20,22-24H,6-7H2,1H3/t13-,15-,16+,17-,19-/m1/s1

InChIKey

SJRACCTZSAUMGO-WIMVFMHDSA-N

Compound name

4-methoxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furo[3,2-g]chromen-5-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]+	409.11293	190.2
[M+Na]+	431.09487	201.9
[M+NH4]+	426.13947	194.2
[M+K]+	447.06881	201.7
[M-H]-	407.09837	194.5
[M+Na-2H]-	429.08032	189.2
[M]+	408.10510	192.8
[M]-	408.10620	192.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.11293

190.2

[M+Na]+

431.09487

201.9

[M+NH4]+

426.13947

194.2

[M+K]+

447.06881

201.7

[M-H]-

407.09837

194.5

[M+Na-2H]-

429.08032

189.2

[M]+

408.10510

192.8

[M]-

408.10620

192.8

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

Khelloside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe