PubChemLite - Tuberoside a (allium tuberosum) (C45H74O18)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4CCC5C(C4(CC3O)C)CCC6(C5CC7C6C(=C(O7)CCC(C)COC8C(C(C(C(O8)CO)O)O)O)C)C)CO)O)O)O)O)O

InChI

InChI=1S/C45H74O18/c1-18(17-57-41-38(55)36(53)33(50)29(15-46)61-41)6-9-26-19(2)31-28(59-26)13-24-22-8-7-21-12-27(25(48)14-45(21,5)23(22)10-11-44(24,31)4)60-43-40(37(54)34(51)30(16-47)62-43)63-42-39(56)35(52)32(49)20(3)58-42/h18,20-25,27-43,46-56H,6-17H2,1-5H3

InChIKey

TUOFCGLGPSOPQN-UHFFFAOYSA-N

Compound name

2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[15-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-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]+	903.49478	294.5
[M+Na]+	925.47672	295.2
[M-H]-	901.48022	290.3
[M+NH4]+	920.52132	295.1
[M+K]+	941.45066	300.9
[M+H-H2O]+	885.48476	291.3
[M+HCOO]-	947.48570	295.7
[M+CH3COO]-	961.50135	298.3
[M+Na-2H]-	923.46217	314.9
[M]+	902.48695	297.0
[M]-	902.48805	297.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

903.49478

294.5

[M+Na]+

925.47672

295.2

[M-H]-

901.48022

290.3

[M+NH4]+

920.52132

295.1

[M+K]+

941.45066

300.9

[M+H-H2O]+

885.48476

291.3

[M+HCOO]-

947.48570

295.7

[M+CH3COO]-

961.50135

298.3

[M+Na-2H]-

923.46217

314.9

[M]+

902.48695

297.0

[M]-

902.48805

297.0

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

Tuberoside a (allium tuberosum)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe