Sterol 27-beta-d-glucosides (C32H50O8)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)OC(C1)C(C)C2CCC3C2CCC4C3CCC5C4CCCC5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O

InChI

InChI=1S/C32H50O8/c1-16-13-26(39-31(37)25(16)15-38-32-30(36)29(35)28(34)27(14-33)40-32)17(2)19-9-10-24-21(19)11-12-22-20-6-4-3-5-18(20)7-8-23(22)24/h17-24,26-30,32-36H,3-15H2,1-2H3/t17?,18?,19?,20?,21?,22?,23?,24?,26?,27-,28-,29+,30-,32-/m1/s1

InChIKey

NOAUMPXPHDYVDR-CUOCVKFKSA-N

Compound name

2-[1-(2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]-4-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one

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]+	563.357876	235.5
[M+Na]+	585.339818	231.7
[M-H]-	561.343324	239.3
[M+NH4]+	580.384423	238.1
[M+K]+	601.313758	229.7
[M+H-H2O]+	545.347860	228.1
[M+HCOO]-	607.348801	227.6
[M+CH3COO]-	621.364451	253.7
[M+Na-2H]-	583.325266	223.6
[M]+	562.35005142	225.2
[M]-	562.35114858	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.357876

235.5

[M+Na]+

585.339818

231.7

[M-H]-

561.343324

239.3

[M+NH4]+

580.384423

238.1

[M+K]+

601.313758

229.7

[M+H-H2O]+

545.347860

228.1

[M+HCOO]-

607.348801

227.6

[M+CH3COO]-

621.364451

253.7

[M+Na-2H]-

583.325266

223.6

[M]+

562.35005142

225.2

[M]-

562.35114858

225.2

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

Sterol 27-beta-d-glucosides

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe