Schidigerasaponin d3 (C45H74O18)

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)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)OC1

InChI

InChI=1S/C45H74O18/c1-19-7-12-45(56-18-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-42-39(62-41-37(55)35(53)32(50)28(16-47)59-41)38(33(51)29(17-48)60-42)61-40-36(54)34(52)31(49)27(15-46)58-40/h19-42,46-55H,5-18H2,1-4H3

InChIKey

DKEFDSJGKPNAQN-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-(hydroxymethyl)oxane-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]+	903.494776	297.8
[M+Na]+	925.476718	297.1
[M-H]-	901.480224	292.0
[M+NH4]+	920.521323	297.6
[M+K]+	941.450658	304.1
[M+H-H2O]+	885.484760	296.1
[M+HCOO]-	947.485701	298.1
[M+CH3COO]-	961.501351	300.6
[M+Na-2H]-	923.462166	317.1
[M]+	902.48695142	297.6
[M]-	902.48804858	297.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

903.494776

297.8

[M+Na]+

925.476718

297.1

[M-H]-

901.480224

292.0

[M+NH4]+

920.521323

297.6

[M+K]+

941.450658

304.1

[M+H-H2O]+

885.484760

296.1

[M+HCOO]-

947.485701

298.1

[M+CH3COO]-

961.501351

300.6

[M+Na-2H]-

923.462166

317.1

[M]+

902.48695142

297.6

[M]-

902.48804858

297.6

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

Schidigerasaponin d3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe