CID 129626645

Cholesteryl 11,14,17-eicosatrienoate

Structural Information

Molecular Formula
C47H78O2
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=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
InChI
InChI=1S/C47H78O2/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/h8-9,11-12,14-15,28,37-38,40-44H,7,10,13,16-27,29-36H2,1-6H3/b9-8-,12-11-,15-14-/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1
InChIKey
ARRNWLFGLUXSFU-AWELCHRJSA-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] (11Z,14Z,17Z)-icosa-11,14,17-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

674.60016 Da
Monoisotopic Mass

16.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.60744 286.9
[M+Na]+ 697.58938 280.0
[M-H]- 673.59288 284.7
[M+NH4]+ 692.63398 294.1
[M+K]+ 713.56332 269.2
[M+H-H2O]+ 657.59742 277.1
[M+HCOO]- 719.59836 285.1
[M+CH3COO]- 733.61401 281.6
[M+Na-2H]- 695.57483 270.3
[M]+ 674.59961 285.1
[M]- 674.60071 285.1
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.