CID 171120902

O-octadecanoylisomultiflorenol

Structural Information

Molecular Formula
C48H84O2
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CCC3=C2CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C
InChI
InChI=1S/C48H84O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-42(49)50-41-29-30-46(7)37-28-31-48(9)40-36-43(2,3)32-33-45(40,6)34-35-47(48,8)38(37)26-27-39(46)44(41,4)5/h39-41H,10-36H2,1-9H3/t39-,40+,41-,45+,46+,47+,48-/m0/s1
InChIKey
GYXYCUBQFFMDPQ-NPLCQSHISA-N
Compound name
[(3S,4aR,6aS,6bS,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-yl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

692.64716 Da
Monoisotopic Mass

17.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.65444 273.0
[M+Na]+ 715.63638 270.5
[M-H]- 691.63988 271.6
[M+NH4]+ 710.68098 286.3
[M+K]+ 731.61032 262.4
[M+H-H2O]+ 675.64442 259.0
[M+HCOO]- 737.64536 266.6
[M+CH3COO]- 751.66101 284.2
[M+Na-2H]- 713.62183 264.3
[M]+ 692.64661 270.9
[M]- 692.64771 270.9
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.