CID 70699317

20:1 sitosteryl ester

Structural Information

Molecular Formula
C49H86O2
SMILES
CCCCCCCC/C=C\CCCCCCCCCC(=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/C49H86O2/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/h16-17,29,38-40,42-46H,8-15,18-28,30-37H2,1-7H3/b17-16-/t39-,40-,42+,43+,44-,45+,46+,48+,49-/m1/s1
InChIKey
KBFNHTWCXDKDKZ-REXOFUHESA-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] (Z)-icos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

706.6628 Da
Monoisotopic Mass

18.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.67008 297.3
[M+Na]+ 729.65202 288.5
[M-H]- 705.65552 294.4
[M+NH4]+ 724.69662 303.1
[M+K]+ 745.62596 279.2
[M+H-H2O]+ 689.66006 287.5
[M+HCOO]- 751.66100 293.3
[M+CH3COO]- 765.67665 289.9
[M+Na-2H]- 727.63747 278.7
[M]+ 706.66225 297.0
[M]- 706.66335 297.0
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.