CID 69166979

22:0 campesteryl ester

Structural Information

Molecular Formula
C50H90O2
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=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/C50H90O2/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/h30,39-41,43-47H,8-29,31-38H2,1-7H3/t40-,41-,43+,44+,45-,46+,47+,49+,50-/m1/s1
InChIKey
OJYUCYCNEXFNCN-ZQARGQIFSA-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] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

722.6941 Da
Monoisotopic Mass

19.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.70138 302.6
[M+Na]+ 745.68332 292.9
[M-H]- 721.68682 299.3
[M+NH4]+ 740.72792 307.6
[M+K]+ 761.65726 284.0
[M+H-H2O]+ 705.69136 292.5
[M+HCOO]- 767.69230 298.0
[M+CH3COO]- 781.70795 293.6
[M+Na-2H]- 743.66877 283.4
[M]+ 722.69355 303.3
[M]- 722.69465 303.3
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

patents stripe