CID 157009744

Schottenol 3-ferulate

Structural Information

Molecular Formula
C39H58O4
SMILES
CC[C@H](CC[C@@H](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)C(C)C
InChI
InChI=1S/C39H58O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h10-11,14,17-18,23,25-26,28-30,32-34,40H,8-9,12-13,15-16,19-22,24H2,1-7H3/b18-11+/t26-,28-,29+,30+,32-,33?,34?,38+,39-/m1/s1
InChIKey
BGOCOVGWMXAQCQ-ODEGBJFNSA-N
Compound name
[(3S,5S,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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

590.43353 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.44081 254.4
[M+Na]+ 613.42275 252.1
[M-H]- 589.42625 257.3
[M+NH4]+ 608.46735 264.5
[M+K]+ 629.39669 246.1
[M+H-H2O]+ 573.43079 245.6
[M+HCOO]- 635.43173 254.2
[M+CH3COO]- 649.44738 263.5
[M+Na-2H]- 611.40820 242.1
[M]+ 590.43298 250.8
[M]- 590.43408 250.8
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.