CID 102138510

Campestanyl oleate

Structural Information

Molecular Formula
C46H82O2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=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/C46H82O2/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/h15-16,35-43H,8-14,17-34H2,1-7H3/b16-15-/t36-,37-,38+,39+,40+,41-,42+,43+,45+,46-/m1/s1
InChIKey
MIFQIOVONOEWLL-RSRHMZGRSA-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] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

666.6315 Da
Monoisotopic Mass

17.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.63878 285.9
[M+Na]+ 689.62072 277.5
[M-H]- 665.62422 283.3
[M+NH4]+ 684.66532 293.4
[M+K]+ 705.59466 268.9
[M+H-H2O]+ 649.62876 276.8
[M+HCOO]- 711.62970 281.5
[M+CH3COO]- 725.64535 282.3
[M+Na-2H]- 687.60617 267.9
[M]+ 666.63095 283.3
[M]- 666.63205 283.3
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