CID 25271605

Episteryl oleate

Structural Information

Molecular Formula
C46H78O2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H](C3=CC[C@H]2C1)CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C)C
InChI
InChI=1S/C46H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h15-16,27,35,37-39,41-43H,4,8-14,17-26,28-34H2,1-3,5-7H3/b16-15-/t37-,38+,39+,41-,42+,43+,45+,46-/m1/s1
InChIKey
WXTXUXMQBSJEQW-PIJZSGCZSA-N
Compound name
[(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

662.60016 Da
Monoisotopic Mass

16.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.60744 283.8
[M+Na]+ 685.58938 276.6
[M-H]- 661.59288 281.7
[M+NH4]+ 680.63398 291.4
[M+K]+ 701.56332 267.3
[M+H-H2O]+ 645.59742 274.6
[M+HCOO]- 707.59836 281.1
[M+CH3COO]- 721.61401 281.3
[M+Na-2H]- 683.57483 266.7
[M]+ 662.59961 281.9
[M]- 662.60071 281.9
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

No patent data available for this compound.