PubChemLite - Trigofoenoside a (C45H74O18)

Structural Information

Molecular Formula

SMILES

CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O

InChI

InChI=1S/C45H74O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h6,19-21,23-42,46-56H,7-18H2,1-5H3

InChIKey

KNZSXKKCTOYLSV-UHFFFAOYSA-N

Compound name

2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[6-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-18-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	294.8
[M+Na]+	925.47672	295.6
[M-H]-	901.48022	290.8
[M+NH4]+	920.52132	295.3
[M+K]+	941.45066	300.1
[M+H-H2O]+	885.48476	291.0
[M+HCOO]-	947.48570	295.9
[M+CH3COO]-	961.50135	298.5
[M+Na-2H]-	923.46217	314.7
[M]+	902.48695	296.7
[M]-	902.48805	296.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

903.49478

294.8

[M+Na]+

925.47672

295.6

[M-H]-

901.48022

290.8

[M+NH4]+

920.52132

295.3

[M+K]+

941.45066

300.1

[M+H-H2O]+

885.48476

291.0

[M+HCOO]-

947.48570

295.9

[M+CH3COO]-

961.50135

298.5

[M+Na-2H]-

923.46217

314.7

[M]+

902.48695

296.7

[M]-

902.48805

296.7

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

Trigofoenoside a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe