PubChemLite - Kelampayoside a (C20H30O13)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O

InChI

InChI=1S/C20H30O13/c1-27-10-4-9(5-11(28-2)16(10)29-3)32-18-15(24)14(23)13(22)12(33-18)6-30-19-17(25)20(26,7-21)8-31-19/h4-5,12-15,17-19,21-26H,6-8H2,1-3H3/t12-,13-,14+,15-,17+,18-,19-,20-/m1/s1

InChIKey

CKGKQISENBKOCA-FHXQZXMCSA-N

Compound name

(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol

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]+	479.17592	200.9
[M+Na]+	501.15786	204.2
[M-H]-	477.16136	204.4
[M+NH4]+	496.20246	205.6
[M+K]+	517.13180	207.3
[M+H-H2O]+	461.16590	194.7
[M+HCOO]-	523.16684	208.8
[M+CH3COO]-	537.18249	227.2
[M+Na-2H]-	499.14331	198.9
[M]+	478.16809	207.1
[M]-	478.16919	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.17592

200.9

[M+Na]+

501.15786

204.2

[M-H]-

477.16136

204.4

[M+NH4]+

496.20246

205.6

[M+K]+

517.13180

207.3

[M+H-H2O]+

461.16590

194.7

[M+HCOO]-

523.16684

208.8

[M+CH3COO]-

537.18249

227.2

[M+Na-2H]-

499.14331

198.9

[M]+

478.16809

207.1

[M]-

478.16919

207.1

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

Kelampayoside a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe