CID 497914

(3.alpha.,4.beta.,7.beta.,8.alpha.,9.beta.,10.alpha.)-18-(acetyloxy)-7-({1-[4-(methylthio)phenyl]vinyl}oxy)kaur-16-en-3-yl 4-(methylthio)benzoate-

Structural Information

Molecular Formula
C39H48O5S2
SMILES
CC(=O)OC[C@]1([C@@H](CC[C@@]2(C1C[C@@H]([C@]34[C@H]2CC[C@@H](C3)C(=C)C4)OC(=C)C5=CC=C(C=C5)SC)C)OC(=O)C6=CC=C(C=C6)SC)C
InChI
InChI=1S/C39H48O5S2/c1-24-21-39-22-29(24)12-17-32(39)37(4)19-18-34(44-36(41)28-10-15-31(46-7)16-11-28)38(5,23-42-26(3)40)33(37)20-35(39)43-25(2)27-8-13-30(45-6)14-9-27/h8-11,13-16,29,32-35H,1-2,12,17-23H2,3-7H3/t29-,32-,33?,34+,35-,37-,38+,39-/m0/s1
InChIKey
DSCDZHXCLORMCJ-TYTJUISSSA-N
Compound name
[(1R,2S,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-5,9-dimethyl-14-methylidene-2-[1-(4-methylsulfanylphenyl)ethenoxy]-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 4-methylsulfanylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

660.2943 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.30158 251.1
[M+Na]+ 683.28352 250.7
[M-H]- 659.28702 255.9
[M+NH4]+ 678.32812 261.2
[M+K]+ 699.25746 245.9
[M+H-H2O]+ 643.29156 243.2
[M+HCOO]- 705.29250 245.0
[M+CH3COO]- 719.30815 252.6
[M+Na-2H]- 681.26897 247.1
[M]+ 660.29375 254.0
[M]- 660.29485 254.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.