CID 24779608

Cholesteryl 11-hydroperoxy-eicosatetraenoate

Structural Information

Molecular Formula
C47H76O4
SMILES
CCCCC/C=C\C=C\C(C/C=C\C/C=C\CCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C)OO
InChI
InChI=1S/C47H76O4/c1-7-8-9-10-12-15-18-24-39(51-49)25-19-16-13-11-14-17-20-26-45(48)50-40-31-33-46(5)38(35-40)27-28-41-43-30-29-42(37(4)23-21-22-36(2)3)47(43,6)34-32-44(41)46/h11-12,14-16,18-19,24,27,36-37,39-44,49H,7-10,13,17,20-23,25-26,28-35H2,1-6H3/b14-11-,15-12-,19-16-,24-18+/t37-,39?,40+,41+,42-,43+,44+,46+,47-/m1/s1
InChIKey
JLEGGACLWZYPAC-PBMFZXHMSA-N
Compound name
[(3S,8S,9S,10R,13R,14S,17R)-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] (5Z,8Z,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

704.57434 Da
Monoisotopic Mass

14.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.58162 289.8
[M+Na]+ 727.56356 282.2
[M-H]- 703.56706 286.3
[M+NH4]+ 722.60816 294.9
[M+K]+ 743.53750 272.7
[M+H-H2O]+ 687.57160 281.4
[M+HCOO]- 749.57254 286.1
[M+CH3COO]- 763.58819 282.9
[M+Na-2H]- 725.54901 273.3
[M]+ 704.57379 288.1
[M]- 704.57489 288.1
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.