Sitostanol (C29H52O)

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[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C

InChI

InChI=1S/C29H52O/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/h19-27,30H,7-18H2,1-6H3/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1

InChIKey

LGJMUZUPVCAVPU-HRJGVYIJSA-N

Compound name

(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

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]+	417.409096	215.1
[M+Na]+	439.391038	213.8
[M-H]-	415.394544	215.4
[M+NH4]+	434.435643	233.0
[M+K]+	455.364978	207.6
[M+H-H2O]+	399.399080	208.5
[M+HCOO]-	461.400021	216.0
[M+CH3COO]-	475.415671	232.4
[M+Na-2H]-	437.376486	205.8
[M]+	416.40127142	206.3
[M]-	416.40236858	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.409096

215.1

[M+Na]+

439.391038

213.8

[M-H]-

415.394544

215.4

[M+NH4]+

434.435643

233.0

[M+K]+

455.364978

207.6

[M+H-H2O]+

399.399080

208.5

[M+HCOO]-

461.400021

216.0

[M+CH3COO]-

475.415671

232.4

[M+Na-2H]-

437.376486

205.8

[M]+

416.40127142

206.3

[M]-

416.40236858

206.3

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

Sitostanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe