CID 134812581

Sitostanyl-20:0

Structural Information

Molecular Formula
C49H90O2
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CC[C@@H](CC)C(C)C)C)C
InChI
InChI=1S/C49H90O2/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/h38-46H,8-37H2,1-7H3/t39-,40-,41+,42+,43+,44-,45+,46+,48+,49-/m1/s1
InChIKey
GPBJNXQTDLYQQX-JJKSNCAESA-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-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.6941 Da
Monoisotopic Mass

20.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.70138 299.1
[M+Na]+ 733.68332 288.9
[M-H]- 709.68682 295.6
[M+NH4]+ 728.72792 304.5
[M+K]+ 749.65726 280.3
[M+H-H2O]+ 693.69136 289.4
[M+HCOO]- 755.69230 293.3
[M+CH3COO]- 769.70795 291.3
[M+Na-2H]- 731.66877 279.5
[M]+ 710.69355 298.0
[M]- 710.69465 298.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.