CID 69169003

18:2 campesteryl ester

Structural Information

Molecular Formula
C46H78O2
SMILES
CCCCC/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)CC[C@@H](C)C(C)C)C)C
InChI
InChI=1S/C46H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h12-13,15-16,26,35-37,39-43H,8-11,14,17-25,27-34H2,1-7H3/b13-12-,16-15-/t36-,37-,39+,40+,41-,42+,43+,45+,46-/m1/s1
InChIKey
DWTYTVTUGPAKRN-MRDGGECFSA-N
Compound name
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

28
Patents

662.60016 Da
Monoisotopic Mass

16.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.60744 284.0
[M+Na]+ 685.58938 277.0
[M-H]- 661.59288 282.0
[M+NH4]+ 680.63398 291.7
[M+K]+ 701.56332 267.6
[M+H-H2O]+ 645.59742 274.9
[M+HCOO]- 707.59836 281.4
[M+CH3COO]- 721.61401 280.8
[M+Na-2H]- 683.57483 266.9
[M]+ 662.59961 282.1
[M]- 662.60071 282.1
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