CID 157009743

24-methyllathosterol ferulate

Structural Information

Molecular Formula
C38H56O4
SMILES
C[C@H](CCC(C)C(C)C)[C@H]1CCC2[C@@]1(CCC3C2=CC[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/h10-11,13,16-17,22,24-26,28-29,31-33,39H,8-9,12,14-15,18-21,23H2,1-7H3/b17-11+/t25?,26-,28+,29+,31-,32?,33?,37+,38-/m1/s1
InChIKey
OZCGBWSNAGOZDD-HATWAXMMSA-N
Compound name
[(3S,5S,10S,13R,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-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

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.42513 250.2
[M+Na]+ 599.40707 248.4
[M-H]- 575.41057 253.4
[M+NH4]+ 594.45167 260.9
[M+K]+ 615.38101 242.6
[M+H-H2O]+ 559.41511 241.6
[M+HCOO]- 621.41605 250.4
[M+CH3COO]- 635.43170 260.7
[M+Na-2H]- 597.39252 238.5
[M]+ 576.41730 246.3
[M]- 576.41840 246.3
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.