CID 6436907

Cholesteryl linolenate

Structural Information

Molecular Formula
C45H74O2
SMILES
CC/C=C\C/C=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
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/b9-8-,12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
InChIKey
FYMCIBHUFSIWCE-WVXFKAQASA-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,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

231
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 278.9
[M+Na]+ 669.55812 273.0
[M-H]- 645.56162 277.3
[M+NH4]+ 664.60272 287.4
[M+K]+ 685.53206 262.6
[M+H-H2O]+ 629.56616 269.5
[M+HCOO]- 691.56710 277.9
[M+CH3COO]- 705.58275 276.2
[M+Na-2H]- 667.54357 263.4
[M]+ 646.56835 276.5
[M]- 646.56945 276.5
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

patents stripe