CID 69167708

Campesteryl oleate

Structural Information

Molecular Formula
C46H80O2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=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/C46H80O2/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/h15-16,26,35-37,39-43H,8-14,17-25,27-34H2,1-7H3/b16-15-/t36-,37-,39+,40+,41-,42+,43+,45+,46-/m1/s1
InChIKey
PBJGXWXGARTUCF-TVTZIXCTSA-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] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

10
Patents

664.61584 Da
Monoisotopic Mass

16.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.62312 285.4
[M+Na]+ 687.60506 278.0
[M-H]- 663.60856 283.3
[M+NH4]+ 682.64966 293.0
[M+K]+ 703.57900 269.2
[M+H-H2O]+ 647.61310 276.1
[M+HCOO]- 709.61404 282.5
[M+CH3COO]- 723.62969 281.9
[M+Na-2H]- 685.59051 268.2
[M]+ 664.61529 284.2
[M]- 664.61639 284.2
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

patents stripe