PubChemLite - Alpha-spinasterol 3-glucoside (C35H58O6)

Structural Information

Molecular Formula

SMILES

CCC(/C=C/C(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C

InChI

InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-9,11,20-24,26-33,36-39H,7,10,12-19H2,1-6H3/b9-8+

InChIKey

ITYGLICZKGWOPA-CMDGGOBGSA-N

Compound name

2-[[17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-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]+	575.43062	245.8
[M+Na]+	597.41256	243.0
[M-H]-	573.41606	245.5
[M+NH4]+	592.45716	253.7
[M+K]+	613.38650	239.0
[M+H-H2O]+	557.42060	240.0
[M+HCOO]-	619.42154	238.3
[M+CH3COO]-	633.43719	256.1
[M+Na-2H]-	595.39801	233.8
[M]+	574.42279	238.0
[M]-	574.42389	238.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.43062

245.8

[M+Na]+

597.41256

243.0

[M-H]-

573.41606

245.5

[M+NH4]+

592.45716

253.7

[M+K]+

613.38650

239.0

[M+H-H2O]+

557.42060

240.0

[M+HCOO]-

619.42154

238.3

[M+CH3COO]-

633.43719

256.1

[M+Na-2H]-

595.39801

233.8

[M]+

574.42279

238.0

[M]-

574.42389

238.0

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

Alpha-spinasterol 3-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe