(3beta,5beta,8beta,22e,24xi)-ergosta-6,22-diene-3,5,8-triol (C28H46O3)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)/C=C/C(C)C1CCC2C1(CCC3C2(C=CC4(C3(CCC(C4)O)C)O)O)C

InChI

InChI=1S/C28H46O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26,30)15-16-28(23,24)31/h7-8,15-16,18-24,29-31H,9-14,17H2,1-6H3/b8-7+

InChIKey

UPJVQRZPXLZUET-BQYQJAHWSA-N

Compound name

17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,8-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]+	431.351976	212.5
[M+Na]+	453.333918	214.8
[M-H]-	429.337424	211.6
[M+NH4]+	448.378523	232.6
[M+K]+	469.307858	208.5
[M+H-H2O]+	413.341960	208.0
[M+HCOO]-	475.342901	212.9
[M+CH3COO]-	489.358551	227.1
[M+Na-2H]-	451.319366	207.7
[M]+	430.34415142	205.3
[M]-	430.34524858	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.351976

212.5

[M+Na]+

453.333918

214.8

[M-H]-

429.337424

211.6

[M+NH4]+

448.378523

232.6

[M+K]+

469.307858

208.5

[M+H-H2O]+

413.341960

208.0

[M+HCOO]-

475.342901

212.9

[M+CH3COO]-

489.358551

227.1

[M+Na-2H]-

451.319366

207.7

[M]+

430.34415142

205.3

[M]-

430.34524858

205.3

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

(3beta,5beta,8beta,22e,24xi)-ergosta-6,22-diene-3,5,8-triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe