PubChemLite - (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]+	431.35198	212.5
[M+Na]+	453.33392	214.8
[M-H]-	429.33742	211.6
[M+NH4]+	448.37852	232.6
[M+K]+	469.30786	208.5
[M+H-H2O]+	413.34196	208.0
[M+HCOO]-	475.34290	212.9
[M+CH3COO]-	489.35855	227.1
[M+Na-2H]-	451.31937	207.7
[M]+	430.34415	205.3
[M]-	430.34525	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.35198

212.5

[M+Na]+

453.33392

214.8

[M-H]-

429.33742

211.6

[M+NH4]+

448.37852

232.6

[M+K]+

469.30786

208.5

[M+H-H2O]+

413.34196

208.0

[M+HCOO]-

475.34290

212.9

[M+CH3COO]-

489.35855

227.1

[M+Na-2H]-

451.31937

207.7

[M]+

430.34415

205.3

[M]-

430.34525

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