CID 131750434

5-cholesten-3beta-ol 3-docosanoate

Structural Information

Molecular Formula
C49H88O2
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=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/C49H88O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h30,39-40,42-46H,7-29,31-38H2,1-6H3/t40-,42+,43?,44?,45?,46?,48+,49-/m1/s1
InChIKey
WBOQXYUYHINMOC-KNEWWSHNSA-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] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

384
Patents

708.6784 Da
Monoisotopic Mass

19.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.68568 298.7
[M+Na]+ 731.66762 289.7
[M-H]- 707.67112 295.7
[M+NH4]+ 726.71222 304.4
[M+K]+ 747.64156 280.4
[M+H-H2O]+ 691.67566 288.2
[M+HCOO]- 753.67660 295.5
[M+CH3COO]- 767.69225 290.2
[M+Na-2H]- 729.65307 281.0
[M]+ 708.67785 299.7
[M]- 708.67895 299.7
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.