PubChemLite - (3b,5a,25r)-3-hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside] (C40H62O14)

Structural Information

Molecular Formula

SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(=O)C6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)OC(=O)C)O)O)O)C)C)C)OC1

InChI

InChI=1S/C40H62O14/c1-18-6-11-40(50-15-18)19(2)30-28(54-40)14-24-22-13-26(42)25-12-21(7-9-38(25,4)23(22)8-10-39(24,30)5)52-36-34(47)33(46)32(45)29(53-36)17-49-37-35(51-20(3)41)31(44)27(43)16-48-37/h18-19,21-25,27-37,43-47H,6-17H2,1-5H3

InChIKey

LYOWCAVVHJOCKI-UHFFFAOYSA-N

Compound name

[4,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-3-yl] acetate

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]+	767.42122	280.7
[M+Na]+	789.40316	279.9
[M-H]-	765.40666	276.0
[M+NH4]+	784.44776	280.4
[M+K]+	805.37710	284.3
[M+H-H2O]+	749.41120	274.8
[M+HCOO]-	811.41214	281.5
[M+CH3COO]-	825.42779	284.4
[M+Na-2H]-	787.38861	297.2
[M]+	766.41339	281.6
[M]-	766.41449	281.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

767.42122

280.7

[M+Na]+

789.40316

279.9

[M-H]-

765.40666

276.0

[M+NH4]+

784.44776

280.4

[M+K]+

805.37710

284.3

[M+H-H2O]+

749.41120

274.8

[M+HCOO]-

811.41214

281.5

[M+CH3COO]-

825.42779

284.4

[M+Na-2H]-

787.38861

297.2

[M]+

766.41339

281.6

[M]-

766.41449

281.6

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

(3b,5a,25r)-3-hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe