PubChemLite - (25s)-5beta-spirostan-3beta-ol 3-o-beta-d-glucoside (C33H54O8)

Structural Information

Molecular Formula

SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)OC1

InChI

InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3

InChIKey

ZNEIIZNXGCIAAL-UHFFFAOYSA-N

Compound name

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)oxyoxane-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]+	579.38918	238.2
[M+Na]+	601.37112	238.2
[M-H]-	577.37462	242.5
[M+NH4]+	596.41572	248.2
[M+K]+	617.34506	235.8
[M+H-H2O]+	561.37916	232.6
[M+HCOO]-	623.38010	227.1
[M+CH3COO]-	637.39575	239.6
[M+Na-2H]-	599.35657	229.4
[M]+	578.38135	229.3
[M]-	578.38245	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.38918

238.2

[M+Na]+

601.37112

238.2

[M-H]-

577.37462

242.5

[M+NH4]+

596.41572

248.2

[M+K]+

617.34506

235.8

[M+H-H2O]+

561.37916

232.6

[M+HCOO]-

623.38010

227.1

[M+CH3COO]-

637.39575

239.6

[M+Na-2H]-

599.35657

229.4

[M]+

578.38135

229.3

[M]-

578.38245

229.3

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

(25s)-5beta-spirostan-3beta-ol 3-o-beta-d-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe