CID 131801658

22:4 cholesterol ester

Structural Information

Molecular Formula
C49H80O2
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=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/C49H80O2/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/h11-12,14-15,17-18,20-21,30,39-40,42-46H,7-10,13,16,19,22-29,31-38H2,1-6H3/b12-11-,15-14-,18-17-,21-20-/t40-,42+,43?,44?,45?,46?,48+,49-/m1/s1
InChIKey
ITGTXSFLBABXQA-IRNBNDQXSA-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] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

700.61584 Da
Monoisotopic Mass

16.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.62312 293.3
[M+Na]+ 723.60506 285.9
[M-H]- 699.60856 290.6
[M+NH4]+ 718.64966 299.4
[M+K]+ 739.57900 274.1
[M+H-H2O]+ 683.61310 283.3
[M+HCOO]- 745.61404 291.0
[M+CH3COO]- 759.62969 285.9
[M+Na-2H]- 721.59051 275.9
[M]+ 700.61529 291.3
[M]- 700.61639 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.