CID 71684436

13(s)-hode cholesteryl ester

Structural Information

Molecular Formula
C45H76O3
SMILES
CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=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)O
InChI
InChI=1S/C45H76O3/c1-7-8-16-22-37(46)23-17-14-12-10-9-11-13-15-18-24-43(47)48-38-29-31-44(5)36(33-38)25-26-39-41-28-27-40(35(4)21-19-20-34(2)3)45(41,6)32-30-42(39)44/h12,14,17,23,25,34-35,37-42,46H,7-11,13,15-16,18-22,24,26-33H2,1-6H3/b14-12-,23-17+/t35-,37+,38+,39+,40-,41+,42+,44+,45-/m1/s1
InChIKey
RZXYPSUQZUUHPD-XFIJILBJSA-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] (9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

664.57947 Da
Monoisotopic Mass

14.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.58675 282.3
[M+Na]+ 687.56869 275.1
[M-H]- 663.57219 279.1
[M+NH4]+ 682.61329 289.2
[M+K]+ 703.54263 266.2
[M+H-H2O]+ 647.57673 273.8
[M+HCOO]- 709.57767 278.7
[M+CH3COO]- 723.59332 277.8
[M+Na-2H]- 685.55414 265.9
[M]+ 664.57892 279.9
[M]- 664.58002 279.9
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.