CID 497920

(3.alpha.,4.beta.,7.beta.,8.alpha.,9.beta.,10.alpha.)-18-(acetyloxy)-3-[(1,3-benzodioxol-5-ylcarbonyl)oxy]kaur-16-en-7-yl 1,3-benzodioxole-5-carboxylate-

Structural Information

Molecular Formula
C38H42O10
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(=O)C5=CC6=C(C=C5)OCO6)C)OC(=O)C7=CC8=C(C=C7)OCO8)C
InChI
InChI=1S/C38H42O10/c1-21-16-38-17-25(21)7-10-30(38)36(3)12-11-32(47-34(40)23-5-8-26-28(13-23)45-19-43-26)37(4,18-42-22(2)39)31(36)15-33(38)48-35(41)24-6-9-27-29(14-24)46-20-44-27/h5-6,8-9,13-14,25,30-33H,1,7,10-12,15-20H2,2-4H3/t25-,30-,31?,32+,33-,36-,37+,38-/m0/s1
InChIKey
RQXVARHCRVPZON-QYFXYHFTSA-N
Compound name
[(1R,2S,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-2-(1,3-benzodioxole-5-carbonyloxy)-5,9-dimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 1,3-benzodioxole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

658.2778 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.28508 241.1
[M+Na]+ 681.26702 242.1
[M-H]- 657.27052 253.1
[M+NH4]+ 676.31162 249.9
[M+K]+ 697.24096 243.8
[M+H-H2O]+ 641.27506 235.7
[M+HCOO]- 703.27600 239.2
[M+CH3COO]- 717.29165 245.0
[M+Na-2H]- 679.25247 234.1
[M]+ 658.27725 244.3
[M]- 658.27835 244.3
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.