CID 134812578

Campestanyl-18:0

Structural Information

Molecular Formula
C46H84O2
SMILES
CCCCCCCCCCCCCCCCCC(=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/C46H84O2/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/h35-43H,8-34H2,1-7H3/t36-,37-,38+,39+,40+,41-,42+,43+,45+,46-/m1/s1
InChIKey
TZKVTMLIRBTNQC-RLQIKEIOSA-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] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

668.64716 Da
Monoisotopic Mass

18.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.65444 287.3
[M+Na]+ 691.63638 278.5
[M-H]- 667.63988 284.6
[M+NH4]+ 686.68098 294.6
[M+K]+ 707.61032 270.4
[M+H-H2O]+ 651.64442 278.1
[M+HCOO]- 713.64536 282.7
[M+CH3COO]- 727.66101 283.4
[M+Na-2H]- 689.62183 269.2
[M]+ 668.64661 285.4
[M]- 668.64771 285.4
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.