PubChemLite - Schottenol 3-glucoside (C35H60O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C35H60O6/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/h11,20-24,26-33,36-39H,7-10,12-19H2,1-6H3

InChIKey

XWPUVGRUJWXYTP-UHFFFAOYSA-N

Compound name

2-[[17-(5-ethyl-6-methylheptan-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]+	577.44624	244.5
[M+Na]+	599.42818	247.3
[M+NH4]+	594.47278	251.8
[M+K]+	615.40212	241.4
[M-H]-	575.43168	246.1
[M+Na-2H]-	597.41363	239.4
[M]+	576.43841	245.1
[M]-	576.43951	245.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.44624

244.5

[M+Na]+

599.42818

247.3

[M+NH4]+

594.47278

251.8

[M+K]+

615.40212

241.4

[M-H]-

575.43168

246.1

[M+Na-2H]-

597.41363

239.4

[M]+

576.43841

245.1

[M]-

576.43951

245.1

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

Schottenol 3-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe