PubChemLite - Hoduloside iii (C47H76O17)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O

InChI

InChI=1S/C47H76O17/c1-21(2)15-23-16-45(8,56)38-24-9-10-28-43(6)13-12-29(42(4,5)27(43)11-14-44(28,7)46(24)19-47(38,64-23)58-20-46)61-41-37(63-39-34(54)32(52)30(50)22(3)59-39)36(25(49)18-57-41)62-40-35(55)33(53)31(51)26(17-48)60-40/h15,22-41,48-56H,9-14,16-20H2,1-8H3

InChIKey

WLTXBTSNYDYARD-UHFFFAOYSA-N

Compound name

2-[5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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]+	913.51552	302.2
[M+Na]+	935.49746	301.9
[M-H]-	911.50096	298.6
[M+NH4]+	930.54206	302.4
[M+K]+	951.47140	303.7
[M+H-H2O]+	895.50550	300.3
[M+HCOO]-	957.50644	302.9
[M+CH3COO]-	971.52209	305.2
[M+Na-2H]-	933.48291	321.3
[M]+	912.50769	304.0
[M]-	912.50879	304.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

913.51552

302.2

[M+Na]+

935.49746

301.9

[M-H]-

911.50096

298.6

[M+NH4]+

930.54206

302.4

[M+K]+

951.47140

303.7

[M+H-H2O]+

895.50550

300.3

[M+HCOO]-

957.50644

302.9

[M+CH3COO]-

971.52209

305.2

[M+Na-2H]-

933.48291

321.3

[M]+

912.50769

304.0

[M]-

912.50879

304.0

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

Hoduloside iii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe