CID 15599871

Beta-sitosterol behenate

Structural Information

Molecular Formula
C51H92O2
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

compound 2d structure
2
Annotation Hits

0
References

2
Patents

736.7097 Da
Monoisotopic Mass

20.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.71698 306.5
[M+Na]+ 759.69892 296.3
[M-H]- 735.70242 302.9
[M+NH4]+ 754.74352 310.8
[M+K]+ 775.67286 287.2
[M+H-H2O]+ 719.70696 296.3
[M+HCOO]- 781.70790 301.5
[M+CH3COO]- 795.72355 296.2
[M+Na-2H]- 757.68437 286.8
[M]+ 736.70915 307.4
[M]- 736.71025 307.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe