CID 70699319

20:2 stigmasteryl ester

Structural Information

Molecular Formula
C49H82O2
SMILES
CCCCC/C=C\C/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/C49H82O2/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/h13-14,16-17,27-29,38-40,42-46H,8-12,15,18-26,30-37H2,1-7H3/b14-13-,17-16-,28-27+/t39-,40-,42+,43+,44-,45+,46+,48+,49-/m1/s1
InChIKey
LMNHYAVCOIPAPO-BWRIZXHZSA-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] (11Z,14Z)-icosa-11,14-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

702.6315 Da
Monoisotopic Mass

17.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.63878 294.5
[M+Na]+ 725.62072 286.4
[M-H]- 701.62422 291.8
[M+NH4]+ 720.66532 300.4
[M+K]+ 741.59466 276.0
[M+H-H2O]+ 685.62876 285.0
[M+HCOO]- 747.62970 291.0
[M+CH3COO]- 761.64535 287.7
[M+Na-2H]- 723.60617 276.0
[M]+ 702.63095 292.7
[M]- 702.63205 292.7
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.