CID 70699324

20:3 stigmasteryl ester

Structural Information

Molecular Formula
C49H80O2
SMILES
CC/C=C\C/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/C49H80O2/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/h10-11,13-14,16-17,27-29,38-40,42-46H,8-9,12,15,18-26,30-37H2,1-7H3/b11-10-,14-13-,17-16-,28-27+/t39-,40-,42+,43+,44-,45+,46+,48+,49-/m1/s1
InChIKey
ZVTHFLLSKPVEBQ-ODZMKCHJSA-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,17Z)-icosa-11,14,17-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

700.61584 Da
Monoisotopic Mass

16.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.62312 293.0
[M+Na]+ 723.60506 285.4
[M-H]- 699.60856 290.4
[M+NH4]+ 718.64966 299.1
[M+K]+ 739.57900 274.3
[M+H-H2O]+ 683.61310 283.6
[M+HCOO]- 745.61404 289.7
[M+CH3COO]- 759.62969 286.6
[M+Na-2H]- 721.59051 274.7
[M]+ 700.61529 290.5
[M]- 700.61639 290.5
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.