CID 102280

Cholesteryl linolenate

Structural Information

Molecular Formula
C45H74O2
SMILES
CCC=CCC=CCC=CCCCCCCCC(=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/C45H74O2/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/h8-9,11-12,14-15,26,35-36,38-42H,7,10,13,16-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
InChIKey
FYMCIBHUFSIWCE-XNTGVSEISA-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] octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

191
Patents

646.5689 Da
Monoisotopic Mass

15.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.57618 278.2
[M+Na]+ 669.55812 281.4
[M+NH4]+ 664.60272 285.5
[M+K]+ 685.53206 268.0
[M-H]- 645.56162 278.5
[M+Na-2H]- 667.54357 273.6
[M]+ 646.56835 278.6
[M]- 646.56945 278.6
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.