CID 70699318

20:1 stigmasteryl ester

Structural Information

Molecular Formula
C49H84O2
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)/C=C/[C@@H](CC)C(C)C)C)C
InChI
InChI=1S/C49H84O2/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/h16-17,27-29,38-40,42-46H,8-15,18-26,30-37H2,1-7H3/b17-16-,28-27+/t39-,40-,42+,43+,44-,45+,46+,48+,49-/m1/s1
InChIKey
JHJZDTIHDWQGTN-WRGAUBAPSA-N
Compound name
[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-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

704.64716 Da
Monoisotopic Mass

17.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.65444 295.9
[M+Na]+ 727.63638 287.5
[M-H]- 703.63988 293.1
[M+NH4]+ 722.68098 301.8
[M+K]+ 743.61032 277.6
[M+H-H2O]+ 687.64442 286.3
[M+HCOO]- 749.64536 292.2
[M+CH3COO]- 763.66101 288.8
[M+Na-2H]- 725.62183 277.4
[M]+ 704.64661 294.9
[M]- 704.64771 294.9
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.