CID 10941458

Sitostanyl-18:0

Structural Information

Molecular Formula
C47H86O2
SMILES
CCCCCCCCCCCCCCCCCC(=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/C47H86O2/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/h36-44H,8-35H2,1-7H3/t37-,38-,39+,40+,41+,42-,43+,44+,46+,47-/m1/s1
InChIKey
KQLHLYJJXQHGLP-ZMTSVPCKSA-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] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

682.6628 Da
Monoisotopic Mass

19.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.67008 291.3
[M+Na]+ 705.65202 282.0
[M-H]- 681.65552 288.3
[M+NH4]+ 700.69662 298.0
[M+K]+ 721.62596 273.8
[M+H-H2O]+ 665.66006 281.9
[M+HCOO]- 727.66100 286.3
[M+CH3COO]- 741.67665 286.0
[M+Na-2H]- 703.63747 272.6
[M]+ 682.66225 289.6
[M]- 682.66335 289.6
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