Beta-sitosterone (C29H48O)

Structural Information

Molecular Formula

SMILES

CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=O)C4)C)C)C(C)C

InChI

InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,24-27H,7-9,11-18H2,1-6H3/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1

InChIKey

KYOFIJXMVNQYFC-XJZKHKOHSA-N

Compound name

(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-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]+	413.377776	212.1
[M+Na]+	435.359718	212.5
[M-H]-	411.363224	214.4
[M+NH4]+	430.404323	230.9
[M+K]+	451.333658	206.3
[M+H-H2O]+	395.367760	205.0
[M+HCOO]-	457.368701	216.3
[M+CH3COO]-	471.384351	233.6
[M+Na-2H]-	433.345166	204.2
[M]+	412.36995142	205.9
[M]-	412.37104858	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.377776

212.1

[M+Na]+

435.359718

212.5

[M-H]-

411.363224

214.4

[M+NH4]+

430.404323

230.9

[M+K]+

451.333658

206.3

[M+H-H2O]+

395.367760

205.0

[M+HCOO]-

457.368701

216.3

[M+CH3COO]-

471.384351

233.6

[M+Na-2H]-

433.345166

204.2

[M]+

412.36995142

205.9

[M]-

412.37104858

205.9

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

Beta-sitosterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe