PubChemLite - Trigofoenoside b (C45H76O19)

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)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O

InChI

InChI=1S/C45H76O19/c1-18(17-58-40-36(54)34(52)32(50)28(15-46)61-40)8-11-45(57)19(2)30-27(64-45)13-24-22-7-6-21-12-26(25(48)14-44(21,5)23(22)9-10-43(24,30)4)60-42-38(56)35(53)39(29(16-47)62-42)63-41-37(55)33(51)31(49)20(3)59-41/h18-42,46-57H,6-17H2,1-5H3

InChIKey

ZMKYPBQLTKXGFT-UHFFFAOYSA-N

Compound name

2-[6-[[6,15-dihydroxy-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]icosan-16-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)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]+	921.50538	297.1
[M+Na]+	943.48732	297.5
[M-H]-	919.49082	292.9
[M+NH4]+	938.53192	297.4
[M+K]+	959.46126	302.5
[M+H-H2O]+	903.49536	294.1
[M+HCOO]-	965.49630	298.0
[M+CH3COO]-	979.51195	300.5
[M+Na-2H]-	941.47277	317.5
[M]+	920.49755	297.4
[M]-	920.49865	297.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

921.50538

297.1

[M+Na]+

943.48732

297.5

[M-H]-

919.49082

292.9

[M+NH4]+

938.53192

297.4

[M+K]+

959.46126

302.5

[M+H-H2O]+

903.49536

294.1

[M+HCOO]-

965.49630

298.0

[M+CH3COO]-

979.51195

300.5

[M+Na-2H]-

941.47277

317.5

[M]+

920.49755

297.4

[M]-

920.49865

297.4

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

Trigofoenoside b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe