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	291.7
[M+Na]+	925.47672	290.5
[M+NH4]+	920.52132	290.8
[M+K]+	941.45066	297.6
[M-H]-	901.48022	285.0
[M+Na-2H]-	923.46217	304.4
[M]+	902.48695	289.5
[M]-	902.48805	289.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

903.49478

291.7

[M+Na]+

925.47672

290.5

[M+NH4]+

920.52132

290.8

[M+K]+

941.45066

297.6

[M-H]-

901.48022

285.0

[M+Na-2H]-

923.46217

304.4

[M]+

902.48695

289.5

[M]-

902.48805

289.5

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

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