CID 134812580

Campestanyl-22:0

Structural Information

Molecular Formula
C50H92O2
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CC[C@@H](C)C(C)C)C)C
InChI
InChI=1S/C50H92O2/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/h39-47H,8-38H2,1-7H3/t40-,41-,42+,43+,44+,45-,46+,47+,49+,50-/m1/s1
InChIKey
JRKFCQNGGXEKNB-UDBOFSGASA-N
Compound name
[(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

724.7097 Da
Monoisotopic Mass

20.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.71698 302.9
[M+Na]+ 747.69892 292.3
[M-H]- 723.70242 299.2
[M+NH4]+ 742.74352 307.8
[M+K]+ 763.67286 283.5
[M+H-H2O]+ 707.70696 293.1
[M+HCOO]- 769.70790 296.8
[M+CH3COO]- 783.72355 294.0
[M+Na-2H]- 745.68437 282.9
[M]+ 724.70915 302.2
[M]- 724.71025 302.2
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.