PubChemLite - Tuberoside k (C45H74O18)

Structural Information

Molecular Formula

SMILES

CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)O)C)C)OC19CCC(CO9)CO

InChI

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

InChIKey

VFFZTNVCORWDDD-UHFFFAOYSA-N

Compound name

2-[4-hydroxy-6-[15-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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	297.5
[M+Na]+	925.47672	297.3
[M-H]-	901.48022	292.0
[M+NH4]+	920.52132	297.6
[M+K]+	941.45066	303.8
[M+H-H2O]+	885.48476	296.4
[M+HCOO]-	947.48570	298.1
[M+CH3COO]-	961.50135	300.6
[M+Na-2H]-	923.46217	317.4
[M]+	902.48695	298.0
[M]-	902.48805	298.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

903.49478

297.5

[M+Na]+

925.47672

297.3

[M-H]-

901.48022

292.0

[M+NH4]+

920.52132

297.6

[M+K]+

941.45066

303.8

[M+H-H2O]+

885.48476

296.4

[M+HCOO]-

947.48570

298.1

[M+CH3COO]-

961.50135

300.6

[M+Na-2H]-

923.46217

317.4

[M]+

902.48695

298.0

[M]-

902.48805

298.0

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

Tuberoside k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe