Melongoside g (C45H74O17)

Structural Information

Molecular Formula

SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)OC1

InChI

InChI=1S/C45H74O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-41-37(54)35(52)32(49)28(16-46)58-41)38(33(50)29(17-47)59-42)60-40-36(53)34(51)31(48)21(3)56-40/h19-42,46-54H,6-18H2,1-5H3

InChIKey

GVSGITAPQDRRJB-UHFFFAOYSA-N

Compound name

2-[3-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-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]+	887.499876	296.8
[M+Na]+	909.481818	296.3
[M-H]-	885.485324	291.1
[M+NH4]+	904.526423	296.7
[M+K]+	925.455758	302.9
[M+H-H2O]+	869.489860	294.9
[M+HCOO]-	931.490801	297.3
[M+CH3COO]-	945.506451	299.8
[M+Na-2H]-	907.467266	316.2
[M]+	886.49205142	297.4
[M]-	886.49314858	297.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

887.499876

296.8

[M+Na]+

909.481818

296.3

[M-H]-

885.485324

291.1

[M+NH4]+

904.526423

296.7

[M+K]+

925.455758

302.9

[M+H-H2O]+

869.489860

294.9

[M+HCOO]-

931.490801

297.3

[M+CH3COO]-

945.506451

299.8

[M+Na-2H]-

907.467266

316.2

[M]+

886.49205142

297.4

[M]-

886.49314858

297.4

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

Melongoside g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe