CID 6364539

Cholesteryl oleyl carbonate

Structural Information

Molecular Formula
C46H80O3
SMILES
CCCCCCCC/C=C\CCCCCCCCOC(=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)CCCC(C)C)C)C
InChI
InChI=1S/C46H80O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-48-44(47)49-39-30-32-45(5)38(35-39)26-27-40-42-29-28-41(37(4)25-23-24-36(2)3)46(42,6)33-31-43(40)45/h14-15,26,36-37,39-43H,7-13,16-25,27-35H2,1-6H3/b15-14-/t37-,39+,40+,41-,42+,43+,45+,46-/m1/s1
InChIKey
XMPIMLRYNVGZIA-TZOMHRFMSA-N
Compound name
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(Z)-octadec-9-enyl] carbonate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

683
Patents

680.6107 Da
Monoisotopic Mass

17.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.61798 288.5
[M+Na]+ 703.59992 281.2
[M-H]- 679.60342 286.3
[M+NH4]+ 698.64452 295.5
[M+K]+ 719.57386 272.6
[M+H-H2O]+ 663.60796 278.7
[M+HCOO]- 725.60890 286.8
[M+CH3COO]- 739.62455 282.4
[M+Na-2H]- 701.58537 272.7
[M]+ 680.61015 289.3
[M]- 680.61125 289.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe