CID 70699314

18:3 sitosteryl ester

Structural Information

Molecular Formula
C47H78O2
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=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/C47H78O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-45(48)49-40-31-33-46(6)39(35-40)27-28-41-43-30-29-42(47(43,7)34-32-44(41)46)37(5)25-26-38(9-2)36(3)4/h10-11,13-14,16-17,27,36-38,40-44H,8-9,12,15,18-26,28-35H2,1-7H3/b11-10-,14-13-,17-16-/t37-,38-,40+,41+,42-,43+,44+,46+,47-/m1/s1
InChIKey
VQUUVZGVBPYGJU-RSWKHDOOSA-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] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

674.60016 Da
Monoisotopic Mass

16.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.60744 286.6
[M+Na]+ 697.58938 279.5
[M-H]- 673.59288 284.4
[M+NH4]+ 692.63398 293.8
[M+K]+ 713.56332 269.3
[M+H-H2O]+ 657.59742 277.4
[M+HCOO]- 719.59836 283.8
[M+CH3COO]- 733.61401 282.3
[M+Na-2H]- 695.57483 269.1
[M]+ 674.59961 284.2
[M]- 674.60071 284.2
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.