PubChemLite - Beta-sitosterol behenate (C51H92O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCC(CC)C(C)C)C)C

InChI

InChI=1S/C51H92O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-49(52)53-44-35-37-50(6)43(39-44)31-32-45-47-34-33-46(51(47,7)38-36-48(45)50)41(5)29-30-42(9-2)40(3)4/h31,40-42,44-48H,8-30,32-39H2,1-7H3

InChIKey

KESLVCKDQOQELG-UHFFFAOYSA-N

Compound name

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

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]+	737.71698	303.8
[M+Na]+	759.69892	305.0
[M+NH4]+	754.74352	310.5
[M+K]+	775.67286	291.5
[M-H]-	735.70242	304.2
[M+Na-2H]-	757.68437	297.6
[M]+	736.70915	304.0
[M]-	736.71025	304.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

737.71698

303.8

[M+Na]+

759.69892

305.0

[M+NH4]+

754.74352

310.5

[M+K]+

775.67286

291.5

[M-H]-

735.70242

304.2

[M+Na-2H]-

757.68437

297.6

[M]+

736.70915

304.0

[M]-

736.71025

304.0

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

Beta-sitosterol behenate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe