CID 6436898

Cholest-5-en-3-beta-yl cinnamate

Structural Information

Molecular Formula
C36H52O2
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)/C=C/C5=CC=CC=C5)C)C
InChI
InChI=1S/C36H52O2/c1-25(2)10-9-11-26(3)31-17-18-32-30-16-15-28-24-29(38-34(37)19-14-27-12-7-6-8-13-27)20-22-35(28,4)33(30)21-23-36(31,32)5/h6-8,12-15,19,25-26,29-33H,9-11,16-18,20-24H2,1-5H3/b19-14+/t26-,29+,30+,31-,32+,33+,35+,36-/m1/s1
InChIKey
FESYLMLHRKCTFF-MFLJIVHPSA-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] (E)-3-phenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

232
Patents

516.3967 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.40398 239.1
[M+Na]+ 539.38592 237.7
[M-H]- 515.38942 243.5
[M+NH4]+ 534.43052 252.6
[M+K]+ 555.35986 230.1
[M+H-H2O]+ 499.39396 228.9
[M+HCOO]- 561.39490 242.4
[M+CH3COO]- 575.41055 249.6
[M+Na-2H]- 537.37137 229.5
[M]+ 516.39615 232.9
[M]- 516.39725 232.9
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