CID 146672295

18:1(7z) cholesteryl ester

Structural Information

Molecular Formula
C45H78O2
SMILES
CCCCCCCCCC/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/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h16-17,26,35-36,38-42H,7-15,18-25,27-34H2,1-6H3/b17-16-/t36-,38+,39?,40?,41?,42?,44+,45-/m1/s1
InChIKey
MREOOHOCPSHRGR-AFFZRSIFSA-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] (Z)-octadec-7-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.60016 Da
Monoisotopic Mass

16.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.60744 280.0
[M+Na]+ 673.58938 283.1
[M+NH4]+ 668.63398 287.8
[M+K]+ 689.56332 269.9
[M-H]- 649.59288 280.8
[M+Na-2H]- 671.57483 275.5
[M]+ 650.59961 280.6
[M]- 650.60071 280.6
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.