CID 69168396

Sitostanyl-18:2

Structural Information

Molecular Formula
C47H82O2
SMILES
CCCCC/C=C\C/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/C47H82O2/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/h13-14,16-17,36-44H,8-12,15,18-35H2,1-7H3/b14-13-,17-16-/t37-,38-,39+,40+,41+,42-,43+,44+,46+,47-/m1/s1
InChIKey
TXVXENVDAXNFGF-XISMZNDPSA-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] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

678.6315 Da
Monoisotopic Mass

17.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.63878 288.5
[M+Na]+ 701.62072 280.0
[M-H]- 677.62422 285.7
[M+NH4]+ 696.66532 295.4
[M+K]+ 717.59466 270.6
[M+H-H2O]+ 661.62876 279.4
[M+HCOO]- 723.62970 284.0
[M+CH3COO]- 737.64535 283.9
[M+Na-2H]- 699.60617 270.0
[M]+ 678.63095 285.4
[M]- 678.63205 285.4
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

patents stripe