CID 70699301

22:3 cholesteryl ester

Structural Information

Molecular Formula
C49H82O2
SMILES
CCCCC/C=C\C/C=C\C/C=C\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/C49H82O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h11-12,14-15,17-18,30,39-40,42-46H,7-10,13,16,19-29,31-38H2,1-6H3/b12-11-,15-14-,18-17-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1
InChIKey
VNLCVOLSOFVAHD-HZLVUUQWSA-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] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

702.6315 Da
Monoisotopic Mass

17.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.63878 294.7
[M+Na]+ 725.62072 286.9
[M-H]- 701.62422 292.0
[M+NH4]+ 720.66532 300.7
[M+K]+ 741.59466 275.7
[M+H-H2O]+ 685.62876 284.6
[M+HCOO]- 747.62970 292.2
[M+CH3COO]- 761.64535 287.0
[M+Na-2H]- 723.60617 277.2
[M]+ 702.63095 293.5
[M]- 702.63205 293.5
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.