CID 13828717

20:0 sitosteryl ester

Structural Information

Molecular Formula
C49H88O2
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CC[C@@H](CC)C(C)C)C)C
InChI
InChI=1S/C49H88O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-47(50)51-42-33-35-48(6)41(37-42)29-30-43-45-32-31-44(49(45,7)36-34-46(43)48)39(5)27-28-40(9-2)38(3)4/h29,38-40,42-46H,8-28,30-37H2,1-7H3/t39-,40-,42+,43+,44-,45+,46+,48+,49-/m1/s1
InChIKey
HHUUZAKALDWEGC-WTCNFIRCSA-N
Compound name
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-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] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

708.6784 Da
Monoisotopic Mass

19.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.68568 298.7
[M+Na]+ 731.66762 289.5
[M-H]- 707.67112 295.7
[M+NH4]+ 726.71222 304.3
[M+K]+ 747.64156 280.7
[M+H-H2O]+ 691.67566 288.8
[M+HCOO]- 753.67660 294.4
[M+CH3COO]- 767.69225 290.9
[M+Na-2H]- 729.65307 280.0
[M]+ 708.67785 299.1
[M]- 708.67895 299.1
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

No patent data available for this compound.