CID 69168984

Sitostanyl oleate

Structural Information

Molecular Formula
C47H84O2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CC[C@@H](CC)C(C)C)C)C
InChI
InChI=1S/C47H84O2/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/h16-17,36-44H,8-15,18-35H2,1-7H3/b17-16-/t37-,38-,39+,40+,41+,42-,43+,44+,46+,47-/m1/s1
InChIKey
OKCXVZHLTRBBOQ-CCTBPIBKSA-N
Compound name
[(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

21
Patents

680.64716 Da
Monoisotopic Mass

18.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.65444 289.9
[M+Na]+ 703.63638 281.0
[M-H]- 679.63988 287.0
[M+NH4]+ 698.68098 296.7
[M+K]+ 719.61032 272.2
[M+H-H2O]+ 663.64442 280.6
[M+HCOO]- 725.64536 285.1
[M+CH3COO]- 739.66101 285.0
[M+Na-2H]- 701.62183 271.3
[M]+ 680.64661 287.5
[M]- 680.64771 287.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe