CID 6480441

(4s,5s,14s,15s,1r,2r,10r,12r)-2,12,15-triacetyloxy-7,7,10,14-tetramethyl-3-methylene-5-(2-methylpropoxy)-6,11-dioxobicyclo[10.3.0]pentadec-8-en-4-yl acetate

Structural Information

Molecular Formula
C32H46O11
SMILES
C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](C(=C)[C@@H]([C@@H](C(=O)C(/C=C/[C@@H](C2=O)C)(C)C)OCC(C)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C32H46O11/c1-16(2)15-39-28-27(42-22(8)35)19(5)26(41-21(7)34)24-25(40-20(6)33)18(4)14-32(24,43-23(9)36)29(37)17(3)12-13-31(10,11)30(28)38/h12-13,16-18,24-28H,5,14-15H2,1-4,6-11H3/b13-12+/t17-,18-,24+,25-,26-,27-,28-,32+/m0/s1
InChIKey
JAZNJEUTUCVTMK-CWLJFWFFSA-N
Compound name
[(1S,2S,3aR,5S,6E,10S,11S,13R,13aR)-3a,11,13-triacetyloxy-2,5,8,8-tetramethyl-12-methylidene-10-(2-methylpropoxy)-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

606.304 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.31128 220.1
[M+Na]+ 629.29322 224.6
[M-H]- 605.29672 221.9
[M+NH4]+ 624.33782 251.7
[M+K]+ 645.26716 226.7
[M+H-H2O]+ 589.30126 222.8
[M+HCOO]- 651.30220 250.7
[M+CH3COO]- 665.31785 261.6
[M+Na-2H]- 627.27867 210.8
[M]+ 606.30345 228.3
[M]- 606.30455 228.3
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.