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 249.4
[M+Na]+ 599.40707 247.0
[M-H]- 575.41057 252.0
[M+NH4]+ 594.45167 259.9
[M+K]+ 615.38101 240.6
[M+H-H2O]+ 559.41511 241.1
[M+HCOO]- 621.41605 248.3
[M+CH3COO]- 635.43170 260.7
[M+Na-2H]- 597.39252 236.8
[M]+ 576.41730 243.4
[M]- 576.41840 243.4
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.