CID 70699328

22:2 campesteryl ester

Structural Information

Molecular Formula
C50H86O2
SMILES
CCCCC/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/C50H86O2/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/h12-13,15-16,30,39-41,43-47H,8-11,14,17-29,31-38H2,1-7H3/b13-12-,16-15-/t40-,41-,43+,44+,45-,46+,47+,49+,50-/m1/s1
InChIKey
SYOBZACNLBAGSM-JPZAAHPJSA-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)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

718.6628 Da
Monoisotopic Mass

18.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.67008 299.8
[M+Na]+ 741.65202 290.9
[M-H]- 717.65552 296.8
[M+NH4]+ 736.69662 305.0
[M+K]+ 757.62596 280.8
[M+H-H2O]+ 701.66006 290.0
[M+HCOO]- 763.66100 295.7
[M+CH3COO]- 777.67665 291.5
[M+Na-2H]- 739.63747 280.8
[M]+ 718.66225 299.1
[M]- 718.66335 299.1
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.