CID 53477894

Cholest-5-en-3b-yl eicosanoate

Structural Information

Molecular Formula
C47H84O2
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C3CC[C@]4(C(C3CC=C2C1)CCC4[C@H](C)CCCC(C)C)C)C
InChI
InChI=1S/C47H84O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h28,37-38,40-44H,7-27,29-36H2,1-6H3/t38-,40+,41?,42?,43?,44?,46+,47-/m1/s1
InChIKey
SUOVMGLZSOAHJY-YEYBIBAWSA-N
Compound name
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

218
Patents

680.64716 Da
Monoisotopic Mass

18.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.65444 290.9
[M+Na]+ 703.63638 282.8
[M-H]- 679.63988 288.4
[M+NH4]+ 698.68098 297.8
[M+K]+ 719.61032 273.8
[M+H-H2O]+ 663.64442 280.7
[M+HCOO]- 725.64536 288.4
[M+CH3COO]- 739.66101 284.9
[M+Na-2H]- 701.62183 274.1
[M]+ 680.64661 291.3
[M]- 680.64771 291.3
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.