PubChemLite - Cholesteryl tosylate (C34H52O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CCCC(C)C)C)C

InChI

InChI=1S/C34H52O3S/c1-23(2)8-7-9-25(4)30-16-17-31-29-15-12-26-22-27(37-38(35,36)28-13-10-24(3)11-14-28)18-20-33(26,5)32(29)19-21-34(30,31)6/h10-14,23,25,27,29-32H,7-9,15-22H2,1-6H3/t25-,27+,29+,30-,31+,32+,33+,34-/m1/s1

InChIKey

RNZDACWUXZHQMI-CRQOXBRUSA-N

Compound name

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

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]+	541.37098	235.4
[M+Na]+	563.35292	235.8
[M-H]-	539.35642	239.9
[M+NH4]+	558.39752	249.1
[M+K]+	579.32686	230.3
[M+H-H2O]+	523.36096	227.7
[M+HCOO]-	585.36190	234.5
[M+CH3COO]-	599.37755	251.5
[M+Na-2H]-	561.33837	230.0
[M]+	540.36315	234.5
[M]-	540.36425	234.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.37098

235.4

[M+Na]+

563.35292

235.8

[M-H]-

539.35642

239.9

[M+NH4]+

558.39752

249.1

[M+K]+

579.32686

230.3

[M+H-H2O]+

523.36096

227.7

[M+HCOO]-

585.36190

234.5

[M+CH3COO]-

599.37755

251.5

[M+Na-2H]-

561.33837

230.0

[M]+

540.36315

234.5

[M]-

540.36425

234.5

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

Cholesteryl tosylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe