CID 70699333

22:3 campesteryl ester

Structural Information

Molecular Formula
C50H84O2
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=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/C50H84O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-48(51)52-43-34-36-49(6)42(38-43)30-31-44-46-33-32-45(50(46,7)37-35-47(44)49)41(5)29-28-40(4)39(2)3/h9-10,12-13,15-16,30,39-41,43-47H,8,11,14,17-29,31-38H2,1-7H3/b10-9-,13-12-,16-15-/t40-,41-,43+,44+,45-,46+,47+,49+,50-/m1/s1
InChIKey
ZHDBPUUVHVNNRD-HSFSAAPHSA-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] (13Z,16Z,19Z)-docosa-13,16,19-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

716.64716 Da
Monoisotopic Mass

17.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.65444 298.4
[M+Na]+ 739.63638 289.9
[M-H]- 715.63988 295.4
[M+NH4]+ 734.68098 303.7
[M+K]+ 755.61032 279.2
[M+H-H2O]+ 699.64442 288.7
[M+HCOO]- 761.64536 294.5
[M+CH3COO]- 775.66101 290.4
[M+Na-2H]- 737.62183 279.5
[M]+ 716.64661 296.9
[M]- 716.64771 296.9
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.