PubChemLite - Melongoside h (C45H72O17)

Structural Information

Molecular Formula

SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(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/C45H72O17/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/h6,19-21,23-42,46-54H,7-18H2,1-5H3

InChIKey

DAIAMOGGSOXZSO-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]icos-18-ene-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]+	885.48418	295.3
[M+Na]+	907.46612	295.4
[M-H]-	883.46962	290.1
[M+NH4]+	902.51072	295.6
[M+K]+	923.44006	301.5
[M+H-H2O]+	867.47416	293.4
[M+HCOO]-	929.47510	296.2
[M+CH3COO]-	943.49075	298.7
[M+Na-2H]-	905.45157	314.7
[M]+	884.47635	297.3
[M]-	884.47745	297.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

885.48418

295.3

[M+Na]+

907.46612

295.4

[M-H]-

883.46962

290.1

[M+NH4]+

902.51072

295.6

[M+K]+

923.44006

301.5

[M+H-H2O]+

867.47416

293.4

[M+HCOO]-

929.47510

296.2

[M+CH3COO]-

943.49075

298.7

[M+Na-2H]-

905.45157

314.7

[M]+

884.47635

297.3

[M]-

884.47745

297.3

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

Melongoside h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe