CID 157009745

24-methylenecholestanol ferulate

Structural Information

Molecular Formula
C38H56O4
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)C)C
InChI
InChI=1S/C38H56O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-11,16-17,22,24,26,28-33,39H,3,8-9,12-15,18-21,23H2,1-2,4-7H3/b17-11+/t26-,28+,29+,30?,31-,32?,33?,37+,38-/m1/s1
InChIKey
DOIYKIUFHRPGDF-IGQWCCQJSA-N
Compound name
[(3S,5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.41785 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.42513 247.7
[M+Na]+ 599.40707 253.1
[M+NH4]+ 594.45167 256.1
[M+K]+ 615.38101 244.0
[M-H]- 575.41057 249.8
[M+Na-2H]- 597.39252 246.3
[M]+ 576.41730 249.0
[M]- 576.41840 249.0
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.