CID 13828744

Stigmasteryl stearate

Structural Information

Molecular Formula
C47H82O2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)/C=C/C(CC)C(C)C)C)C
InChI
InChI=1S/C47H82O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-45(48)49-40-31-33-46(6)39(35-40)27-28-41-43-30-29-42(47(43,7)34-32-44(41)46)37(5)25-26-38(9-2)36(3)4/h25-27,36-38,40-44H,8-24,28-35H2,1-7H3/b26-25+
InChIKey
OCCJRXYEZCKHHI-OCEACIFDSA-N
Compound name
[17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

678.6315 Da
Monoisotopic Mass

17.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.63878 289.4
[M+Na]+ 701.62072 281.5
[M-H]- 677.62422 287.1
[M+NH4]+ 696.66532 296.4
[M+K]+ 717.59466 272.6
[M+H-H2O]+ 661.62876 280.0
[M+HCOO]- 723.62970 286.2
[M+CH3COO]- 737.64535 284.6
[M+Na-2H]- 699.60617 271.7
[M]+ 678.63095 288.5
[M]- 678.63205 288.5
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.